1-[(2-chlorophenyl)methyl]-N-cyclopropyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 409241
• 分子式: C20H23ClN6O
• 平均质量: 398.88922
• 单一同位素质量: 398.16218707
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1nnn(c1)Cc1c(Cl)cccc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H23ClN6O/c1-13-17(14(2)25(3)23-13)11-27(16-8-9-16)20(28)19-12-26(24-22-19)10-15-6-4-5-7-18(15)21/h4-7,12,16H,8-11H2,1-3H3
• InChIKey: ZYIULMYPCOVDAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-cyclopropyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-cyclopropyl-N-[(trimethylpyrazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-cyclopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)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): 2.9793487
• LogD (pH = 7.4): 2.9813936
• Log P: 2.9814198
• 摩尔折射率: 131.704 cm^3
• 极化性: 40.685944 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 1.97
• LOG S: -4.45
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6