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

• ChemBase编号: 793088
• 分子式: C19H26ClN5O2
• 平均质量: 391.89504
• 单一同位素质量: 391.17750278
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)N(CCCCN1CCOCC1)C
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)N(CCCCN1CCOCC1)C
• InChI: InChI=1S/C19H26ClN5O2/c1-23(7-2-3-8-24-9-11-27-12-10-24)19(26)18-15-25(22-21-18)14-16-5-4-6-17(20)13-16/h4-6,13,15H,2-3,7-12,14H2,1H3
• InChIKey: AFQHSBKFYSKAJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5849085
• LogD (pH = 7.4): 2.1437197
• Log P: 2.410057
• 摩尔折射率: 117.8392 cm^3
• 极化性: 40.420364 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.05
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8