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

• ChemBase编号: 462958
• 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)N(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)c1nnn(c1)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C24H24N4O3/c1-27(14-17-11-12-22(30-2)23(13-17)31-3)24(29)21-16-28(26-25-21)15-19-9-6-8-18-7-4-5-10-20(18)19/h4-13,16H,14-15H2,1-3H3
• InChIKey: JSUSWMPUEBXSLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8271532
• LogD (pH = 7.4): 3.8271532
• Log P: 3.8271532
• 摩尔折射率: 130.42 cm^3
• 极化性: 46.26831 Å^3
• 极化表面积: 69.48 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: 0
• Log P: 3.18
• LOG S: -4.08
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5