N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 671154
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2[nH]nc(c2)c2ccccc2O)CC1
• InChI: InChI=1S/C20H23N5O2/c1-13-9-14(2)25(24-13)12-20(7-8-20)11-21-19(27)17-10-16(22-23-17)15-5-3-4-6-18(15)26/h3-6,9-10,26H,7-8,11-12H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: VMUYGYSYGVLNDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8164215
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1264393
• LogD (pH = 7.4): 2.1134634
• Log P: 2.129679
• Molar Refractivity: 114.8992 cm^3
• Polarizability: 39.936665 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.84
• LOG S: -2.0
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 6