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

• ChemBase编号: 558478
• 分子式: C16H20ClN5O
• 平均质量: 333.8159
• 单一同位素质量: 333.13563797
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1nnn(c1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C16H20ClN5O/c1-20-8-7-13(10-20)21(2)16(23)15-11-22(19-18-15)9-12-5-3-4-6-14(12)17/h3-6,11,13H,7-10H2,1-2H3
• InChIKey: WEYJLGUBZWTJQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-methyl-N-(1-methyl-3-pyrrolidinyl)-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): -0.43053883
• LogD (pH = 7.4): 1.3288994
• Log P: 1.999437
• 摩尔折射率: 101.8213 cm^3
• 极化性: 34.201027 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -1.77
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4