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4-(5-tert-butyl-1H-pyrazol-3-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroquinolin-2-one
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ChemBase ID:
340250
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Molecular Formular:
C19H25N3O4
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Molecular Mass:
359.4195
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Monoisotopic Mass:
359.1845063
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SMILES and InChIs
SMILES:
c12C(c3n[nH]c(c3)C(C)(C)C)CC(=O)Nc2cc(c(c1OC)OC)OC
Canonical SMILES:
COc1cc2NC(=O)CC(c2c(c1OC)OC)c1n[nH]c(c1)C(C)(C)C
InChI:
InChI=1S/C19H25N3O4/c1-19(2,3)14-9-11(21-22-14)10-7-15(23)20-12-8-13(24-4)17(25-5)18(26-6)16(10)12/h8-10H,7H2,1-6H3,(H,20,23)(H,21,22)
InChIKey:
ZMVVEAGVXBUHEW-UHFFFAOYSA-N
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Cite this record
CBID:340250 http://www.chembase.cn/molecule-340250.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(5-tert-butyl-1H-pyrazol-3-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroquinolin-2-one
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IUPAC Traditional name
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4-(5-tert-butyl-1H-pyrazol-3-yl)-5,6,7-trimethoxy-3,4-dihydro-1H-quinolin-2-one
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Synonyms
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4-(5-tert-butyl-1H-pyrazol-3-yl)-5,6,7-trimethoxy-3,4-dihydroquinolin-2(1H)-one
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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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13.371601
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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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LogD (pH = 5.5)
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2.3634026
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LogD (pH = 7.4)
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2.3635504
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Log P
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2.3635526
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Molar Refractivity
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100.052 cm3
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Polarizability
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37.586227 Å3
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Polar Surface Area
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85.47 Å2
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Rotatable Bonds
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5
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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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1.68
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LOG S
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-3.25
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Polar Surface Area
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85.47 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent