N-(pyridin-4-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 354297
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: N(C(=O)c1[nH]nnc1)(C1c2c(CCC1)cccc2)Cc1ccncc1
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)Cc1ccncc1)c1[nH]nnc1
• InChI: InChI=1S/C19H19N5O/c25-19(17-12-21-23-22-17)24(13-14-8-10-20-11-9-14)18-7-3-5-15-4-1-2-6-16(15)18/h1-2,4,6,8-12,18H,3,5,7,13H2,(H,21,22,23)
• InChIKey: WFTQYMCICQLNAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-4-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-(pyridin-4-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-1,2,3-triazole-4-carboxamide
• 别名: N-(pyridin-4-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.151477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1338298
• LogD (pH = 7.4): 1.1957005
• Log P: 2.0580952
• 摩尔折射率: 96.1018 cm^3
• 极化性: 35.78653 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.66
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4