N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 354367
• 分子式: C20H23ClN6O
• 平均质量: 398.88922
• 单一同位素质量: 398.16218707
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCc1c(n[nH]c1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)NCc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C20H23ClN6O/c21-17-8-6-15(7-9-17)19-16(11-23-25-19)10-22-20(28)18-13-27(26-24-18)12-14-4-2-1-3-5-14/h6-9,11,13-14H,1-5,10,12H2,(H,22,28)(H,23,25)
• InChIKey: QZIDQSKSXSICGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-(cyclohexylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.581451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2603436
• LogD (pH = 7.4): 4.260431
• Log P: 4.2604575
• 摩尔折射率: 120.5355 cm^3
• 极化性: 42.242027 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 3.99
• LOG S: -6.04
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6