N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 673067
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1nnn(c1)Cc1ccccc1C)C
• InChI: InChI=1S/C20H23N5O/c1-4-16-9-10-18(21-11-16)13-24(3)20(26)19-14-25(23-22-19)12-17-8-6-5-7-15(17)2/h5-11,14H,4,12-13H2,1-3H3
• InChIKey: UAIWAUSSNSFTID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-1-(2-methylbenzyl)-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): 3.4393997
• LogD (pH = 7.4): 3.487577
• Log P: 3.48823
• 摩尔折射率: 113.0477 cm^3
• 极化性: 38.201447 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -1.59
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6