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N-(3-hydroxy-1-phenylpropyl)-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

ChemBase ID: 510144
Molecular Formular: C18H25N3O2
Molecular Mass: 315.41
Monoisotopic Mass: 315.19467706
SMILES and InChIs

SMILES:
c1(n(nc(c1)CC(C)C)C)C(=O)NC(c1ccccc1)CCO
Canonical SMILES:
OCCC(c1ccccc1)NC(=O)c1cc(nn1C)CC(C)C
InChI:
InChI=1S/C18H25N3O2/c1-13(2)11-15-12-17(21(3)20-15)18(23)19-16(9-10-22)14-7-5-4-6-8-14/h4-8,12-13,16,22H,9-11H2,1-3H3,(H,19,23)
InChIKey:
JCTZBMHZOMJMDR-UHFFFAOYSA-N

Cite this record

CBID:510144 http://www.chembase.cn/molecule-510144.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-hydroxy-1-phenylpropyl)-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
IUPAC Traditional name
N-(3-hydroxy-1-phenylpropyl)-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
Synonyms
N-(3-hydroxy-1-phenylpropyl)-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40479771 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.500356  H Acceptors
H Donor LogD (pH = 5.5) 2.1129282 
LogD (pH = 7.4) 2.113014  Log P 2.113015 
Molar Refractivity 102.6225 cm3 Polarizability 34.75773 Å3
Polar Surface Area 67.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.11  LOG S -3.3 
Polar Surface Area 67.15 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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