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

• ChemBase编号: 474113
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1nnn(c1)C1CCCCC1)C
• InChI: InChI=1S/C20H23FN6O/c1-25(12-15-11-22-26(13-15)18-9-7-16(21)8-10-18)20(28)19-14-27(24-23-19)17-5-3-2-4-6-17/h7-11,13-14,17H,2-6,12H2,1H3
• InChIKey: IFTSSWJCNGUHNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4563055
• LogD (pH = 7.4): 3.4563365
• Log P: 3.456337
• 摩尔折射率: 116.0231 cm^3
• 极化性: 39.375534 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 3.01
• LOG S: -5.4
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5