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

• ChemBase编号: 444488
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(CCC(N1CCCC1)C)C
• Canonical SMILES: CC(N1CCCC1)CCN(C(=O)c1nnn(c1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C19H26ClN5O/c1-15(24-10-5-6-11-24)9-12-23(2)19(26)18-14-25(22-21-18)13-16-7-3-4-8-17(16)20/h3-4,7-8,14-15H,5-6,9-13H2,1-2H3
• InChIKey: GKLKRTVFYNMRMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-methyl-N-[3-(pyrrolidin-1-yl)butyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-methyl-N-[3-(pyrrolidin-1-yl)butyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-methyl-N-[3-(1-pyrrolidinyl)butyl]-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): -0.4347765
• LogD (pH = 7.4): 0.89791304
• Log P: 2.9335673
• 摩尔折射率: 116.0799 cm^3
• 极化性: 39.708927 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.32
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7