1-[(2-chlorophenyl)methyl]-N-[1-(naphthalen-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 639829
• 分子式: C22H19ClN4O
• 平均质量: 390.86546
• 单一同位素质量: 390.12473893
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NC(c1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NC(c1cccc2c1cccc2)C
• InChI: InChI=1S/C22H19ClN4O/c1-15(18-11-6-9-16-7-2-4-10-19(16)18)24-22(28)21-14-27(26-25-21)13-17-8-3-5-12-20(17)23/h2-12,14-15H,13H2,1H3,(H,24,28)
• InChIKey: NSHNRRJNGVIXTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-[1-(naphthalen-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-[1-(naphthalen-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-[1-(1-naphthyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.787749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9394393
• LogD (pH = 7.4): 4.9394236
• Log P: 4.9394393
• 摩尔折射率: 121.8205 cm^3
• 极化性: 43.09919 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.65
• LOG S: -6.25
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5