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

• ChemBase编号: 365413
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N(C(c1nccs1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc2c1cccc2)C(c1nccs1)C
• InChI: InChI=1S/C20H19N5OS/c1-14(19-21-10-11-27-19)24(2)20(26)18-13-25(23-22-18)12-16-8-5-7-15-6-3-4-9-17(15)16/h3-11,13-14H,12H2,1-2H3
• InChIKey: RSNQKJZSCJJIGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.443052
• LogD (pH = 7.4): 3.443217
• Log P: 3.4432192
• 摩尔折射率: 116.5229 cm^3
• 极化性: 40.846405 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -4.07
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5