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

• ChemBase编号: 429424
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NC(c1cn(nc1)c1ccccc1)C
• Canonical SMILES: CC(c1cnn(c1)c1ccccc1)NC(=O)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C22H22N6O/c1-17(19-14-23-28(15-19)20-10-6-3-7-11-20)24-22(29)21-16-27(26-25-21)13-12-18-8-4-2-5-9-18/h2-11,14-17H,12-13H2,1H3,(H,24,29)
• InChIKey: VDURAIYGQFSHIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.717013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7203674
• LogD (pH = 7.4): 3.7203789
• Log P: 3.7203977
• 摩尔折射率: 123.6822 cm^3
• 极化性: 42.57241 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: 3.15
• LOG S: -6.93
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7