N-methyl-1-(naphthalen-1-ylmethyl)-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 499516
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)N(Cc1cccnc1)C
• InChI: InChI=1S/C21H19N5O/c1-25(13-16-6-5-11-22-12-16)21(27)20-15-26(24-23-20)14-18-9-4-8-17-7-2-3-10-19(17)18/h2-12,15H,13-14H2,1H3
• InChIKey: MYLKRCDXUXCBLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(naphthalen-1-ylmethyl)-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-(naphthalen-1-ylmethyl)-N-(pyridin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(1-naphthylmethyl)-N-(3-pyridinylmethyl)-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): 2.8525493
• LogD (pH = 7.4): 2.9238138
• Log P: 2.9248233
• 摩尔折射率: 115.3367 cm^3
• 极化性: 40.343224 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: 2.02
• LOG S: -3.49
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5