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

• ChemBase编号: 446036
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(CCCN1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)CCCN1CCOCC1
• InChI: InChI=1S/C18H24ClN5O2/c1-22(7-4-8-23-9-11-26-12-10-23)18(25)17-14-24(21-20-17)13-15-5-2-3-6-16(15)19/h2-3,5-6,14H,4,7-13H2,1H3
• InChIKey: GWKSBCXMLDLYNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-methyl-N-[3-(morpholin-4-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-methyl-N-[3-(morpholin-4-yl)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-methyl-N-[3-(4-morpholinyl)propyl]-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): 0.5176756
• LogD (pH = 7.4): 1.782779
• Log P: 1.8926944
• 摩尔折射率: 113.1946 cm^3
• 极化性: 38.59048 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.21
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7