3-(4-hydroxyphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 582013
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CC(C)C)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: CC(CN(C(=O)c1[nH]nc(c1)c1ccc(cc1)O)Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)10-24(12-14-9-20-23(3)11-14)19(26)18-8-17(21-22-18)15-4-6-16(25)7-5-15/h4-9,11,13,25H,10,12H2,1-3H3,(H,21,22)
• InChIKey: YIDPCIIPLUCJAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-hydroxyphenyl)-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-hydroxyphenyl)-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6213686
• LogD (pH = 7.4): 2.6137004
• Log P: 2.62157
• Molar Refractivity: 112.5 cm^3
• Polarizability: 38.891293 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.6
• LOG S: -3.42
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 6