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

• ChemBase编号: 680034
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(C(c1ncccc1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)C(c1ccccn1)C
• InChI: InChI=1S/C18H18ClN5O/c1-13(16-9-5-6-10-20-16)23(2)18(25)17-12-24(22-21-17)11-14-7-3-4-8-15(14)19/h3-10,12-13H,11H2,1-2H3
• InChIKey: LGAFZJZOVXEWSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.79

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1751046
• LogD (pH = 7.4): 3.1894412
• Log P: 3.1896274
• 摩尔折射率: 107.663 cm^3
• 极化性: 36.561188 Å^3
• 极化表面积: 63.91 Å^2