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

• ChemBase编号: 643196
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCc1cccnc1
• InChI: InChI=1S/C20H17N5O/c26-20(22-12-15-5-4-10-21-11-15)19-14-25(24-23-19)13-17-8-3-7-16-6-1-2-9-18(16)17/h1-11,14H,12-13H2,(H,22,26)
• InChIKey: BLPWQILPGYETHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(naphthalen-1-ylmethyl)-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(naphthalen-1-ylmethyl)-N-(pyridin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(1-naphthylmethyl)-N-(3-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.63229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6286194
• LogD (pH = 7.4): 2.7001112
• Log P: 2.7011473
• 摩尔折射率: 110.44 cm^3
• 极化性: 38.49881 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.13
• LOG S: -4.68
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5