1-[(3-chlorophenyl)methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 817902
• 分子式: C15H15ClN6O2
• 平均质量: 346.7716
• 单一同位素质量: 346.09450143
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C15H15ClN6O2/c1-10-13(19-24-18-10)8-21(2)15(23)14-9-22(20-17-14)7-11-4-3-5-12(16)6-11/h3-6,9H,7-8H2,1-2H3
• InChIKey: CKINCJNVSJZTSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(3-chlorobenzyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-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): 1.5587509
• LogD (pH = 7.4): 1.558751
• Log P: 1.558751
• 摩尔折射率: 100.2881 cm^3
• 极化性: 32.616783 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.04
• LOG S: -3.0
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5