1-[(2-methylphenyl)methyl]-N-[(3-methylpyridin-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 482866
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCc1c(cncc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)NCc1ccncc1C
• InChI: InChI=1S/C18H19N5O/c1-13-5-3-4-6-16(13)11-23-12-17(21-22-23)18(24)20-10-15-7-8-19-9-14(15)2/h3-9,12H,10-11H2,1-2H3,(H,20,24)
• InChIKey: ZDUIWULMKPKHAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-N-[(3-methylpyridin-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-N-[(3-methylpyridin-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-methylbenzyl)-N-[(3-methyl-4-pyridinyl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.672472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4627762
• LogD (pH = 7.4): 2.7331321
• Log P: 2.7385132
• 摩尔折射率: 104.0722 cm^3
• 极化性: 34.520477 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: 1.86
• LOG S: -4.3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5