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

• ChemBase编号: 404071
• 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)N(Cc1cnccc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)N(Cc1cccnc1)C
• InChI: InChI=1S/C18H19N5O/c1-14-6-3-4-8-16(14)12-23-13-17(20-21-23)18(24)22(2)11-15-7-5-9-19-10-15/h3-10,13H,11-12H2,1-2H3
• InChIKey: UBEPIEVBLKLJIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(2-methylbenzyl)-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): 2.376494
• LogD (pH = 7.4): 2.4477584
• Log P: 2.448768
• 摩尔折射率: 103.9277 cm^3
• 极化性: 34.596523 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: 1.3
• LOG S: -2.69
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5