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

• ChemBase编号: 671154
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.8164215
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1264393
• LogD (pH = 7.4): 2.1134634
• Log P: 2.129679
• 摩尔折射率: 114.8992 cm^3
• 极化性: 39.936665 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.84
• LOG S: -2.0
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6