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

• ChemBase编号: 488334
• 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)NCCc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCCc1cccnc1
• InChI: InChI=1S/C21H19N5O/c27-21(23-12-10-16-5-4-11-22-13-16)20-15-26(25-24-20)14-18-8-3-7-17-6-1-2-9-19(17)18/h1-9,11,13,15H,10,12,14H2,(H,23,27)
• InChIKey: KYFCEXNLNPAWSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.718604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8989167
• LogD (pH = 7.4): 2.9884844
• Log P: 2.9898086
• 摩尔折射率: 115.195 cm^3
• 极化性: 40.345318 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -5.18
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6