3-cyclohexyl-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 836208
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H22FN5O/c21-16-8-6-14(7-9-16)18-15(11-23-25-18)10-22-20(27)17-12-24-26-19(17)13-4-2-1-3-5-13/h6-9,11-13H,1-5,10H2,(H,22,27)(H,23,25)(H,24,26)
• InChIKey: MXLDKWPIVQURCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.31277
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.8008137
• LogD (pH = 7.4): 3.8005238
• Log P: 3.8010533
• 摩尔折射率: 102.7948 cm^3
• 极化性: 39.05549 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.93
• LOG S: -5.24
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5