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N-(1-{[(2,3-dihydro-1H-inden-1-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide
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ChemBase ID:
470476
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Molecular Formular:
C23H24N4O3
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Molecular Mass:
404.46166
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Monoisotopic Mass:
404.18484065
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SMILES and InChIs
SMILES:
n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)NC1c2c(CC1)cccc2
Canonical SMILES:
O=C(Nc1cnn(c1)CC(=O)NC1CCc2c1cccc2)CCOc1ccccc1
InChI:
InChI=1S/C23H24N4O3/c28-22(12-13-30-19-7-2-1-3-8-19)25-18-14-24-27(15-18)16-23(29)26-21-11-10-17-6-4-5-9-20(17)21/h1-9,14-15,21H,10-13,16H2,(H,25,28)(H,26,29)
InChIKey:
UQMVGLBGHWMUJG-UHFFFAOYSA-N
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Cite this record
CBID:470476 http://www.chembase.cn/molecule-470476.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(1-{[(2,3-dihydro-1H-inden-1-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide
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IUPAC Traditional name
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N-(1-{[(2,3-dihydro-1H-inden-1-yl)carbamoyl]methyl}pyrazol-4-yl)-3-phenoxypropanamide
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Synonyms
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N-{1-[2-(2,3-dihydro-1H-inden-1-ylamino)-2-oxoethyl]-1H-pyrazol-4-yl}-3-phenoxypropanamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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11.762815
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.5561295
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LogD (pH = 7.4)
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2.5561285
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Log P
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2.5561466
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Molar Refractivity
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125.4828 cm3
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Polarizability
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43.40934 Å3
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Polar Surface Area
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85.25 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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3.0
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LOG S
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-5.59
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Polar Surface Area
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85.25 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent