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3-(morpholine-4-carbonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
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ChemBase ID:
863188
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Molecular Formular:
C25H29N5O3
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Molecular Mass:
447.52946
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Monoisotopic Mass:
447.22703981
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SMILES and InChIs
SMILES:
c1(c2c(n(n1)CC=C)CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)N1CCOCC1
Canonical SMILES:
C=CCn1nc(c2c1CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)N1CCOCC1
InChI:
InChI=1S/C25H29N5O3/c1-2-10-30-22-9-8-19(15-21(22)24(27-30)25(31)29-11-13-32-14-12-29)26-17-20-16-23(33-28-20)18-6-4-3-5-7-18/h2-7,16,19,26H,1,8-15,17H2
InChIKey:
MZUUKRRULGWBLU-UHFFFAOYSA-N
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Cite this record
CBID:863188 http://www.chembase.cn/molecule-863188.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(morpholine-4-carbonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
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IUPAC Traditional name
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3-(morpholine-4-carbonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
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Synonyms
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1-allyl-3-(4-morpholinylcarbonyl)-N-[(5-phenyl-3-isoxazolyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
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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)
H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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0.0592409
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LogD (pH = 7.4)
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1.7921149
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Log P
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2.490743
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Molar Refractivity
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137.8598 cm3
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Polarizability
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48.96672 Å3
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Polar Surface Area
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85.42 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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1
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Log P
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1.69
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LOG S
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-5.04
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Polar Surface Area
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85.42 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent