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

• ChemBase编号: 495419
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H22N6O/c1-17-7-5-6-8-19(17)15-27-16-21(25-26-27)22(29)23-12-11-18-13-24-28(14-18)20-9-3-2-4-10-20/h2-10,13-14,16H,11-12,15H2,1H3,(H,23,29)
• InChIKey: GTGRNWRSULCHOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-methylbenzyl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.718614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.817204
• LogD (pH = 7.4): 3.817225
• Log P: 3.817244
• 摩尔折射率: 124.3046 cm^3
• 极化性: 42.573162 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -6.42
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7