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

• ChemBase编号: 390473
• 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(CC(CN1CCCC1)C)C
• Canonical SMILES: CC(CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)C)CN1CCCC1
• InChI: InChI=1S/C19H26ClN5O/c1-15(12-24-9-5-6-10-24)11-23(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: CZJNLAKMSKKHSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-methyl-N-[2-methyl-3-(pyrrolidin-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-methyl-N-[2-methyl-3-(pyrrolidin-1-yl)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-methyl-N-[2-methyl-3-(1-pyrrolidinyl)propyl]-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): -0.3811176
• LogD (pH = 7.4): 0.9267134
• Log P: 2.996316
• 摩尔折射率: 116.0775 cm^3
• 极化性: 39.708923 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: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.33
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7