N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 379622
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2nnn(c2)Cc2cccc3c2cccc3)ccc1OC
• InChI: InChI=1S/C24H24N4O3/c1-30-22-11-10-17(14-23(22)31-2)12-13-25-24(29)21-16-28(27-26-21)15-19-8-5-7-18-6-3-4-9-20(18)19/h3-11,14,16H,12-13,15H2,1-2H3,(H,25,29)
• InChIKey: CUDFOPUKIKSBRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7186165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.892138
• LogD (pH = 7.4): 3.89212
• Log P: 3.8921385
• 摩尔折射率: 130.2783 cm^3
• 极化性: 46.2705 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.68
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6