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

• ChemBase编号: 828232
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCc1cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C20H24N6O2/c1-28-19-10-6-5-9-18(19)26-13-15(12-22-26)11-21-20(27)17-14-25(24-23-17)16-7-3-2-4-8-16/h5-6,9-10,12-14,16H,2-4,7-8,11H2,1H3,(H,21,27)
• InChIKey: VGNXRONVNZROLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.592312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9322574
• LogD (pH = 7.4): 2.9322624
• Log P: 2.9322877
• 摩尔折射率: 117.3732 cm^3
• 极化性: 40.383965 Å^3
• 极化表面积: 86.86 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: 7
• 质子供体: 1
• Log P: 3.02
• LOG S: -6.14
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5