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

• ChemBase编号: 516828
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1nnn(c1)Cc1c(C)cccc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C21H26N6O/c1-14-7-5-6-8-17(14)11-26-13-20(22-24-26)21(28)27(18-9-10-18)12-19-15(2)23-25(4)16(19)3/h5-8,13,18H,9-12H2,1-4H3
• InChIKey: QSQRLJXABRJLQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(2-methylphenyl)methyl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[(2-methylphenyl)methyl]-N-[(trimethylpyrazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-(2-methylbenzyl)-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): 2.8887253
• LogD (pH = 7.4): 2.8907704
• Log P: 2.8907964
• 摩尔折射率: 131.9404 cm^3
• 极化性: 40.54981 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: 1.7
• LOG S: -4.26
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6