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

• ChemBase编号: 497891
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)NCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC(=O)c1nnn(c1)C1CCCCCC1
• InChI: InChI=1S/C20H23FN6O/c21-16-9-7-14(8-10-16)19-15(12-23-25-19)11-22-20(28)18-13-27(26-24-18)17-5-3-1-2-4-6-17/h7-10,12-13,17H,1-6,11H2,(H,22,28)(H,23,25)
• InChIKey: IKKUUMOLHQEKAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.575108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9285483
• LogD (pH = 7.4): 3.9286435
• Log P: 3.9286706
• 摩尔折射率: 115.8173 cm^3
• 极化性: 40.036083 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 3.36
• LOG S: -6.05
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5