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

• ChemBase编号: 331588
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C17H19ClN6O/c1-3-23-9-8-19-16(23)12-22(2)17(25)15-11-24(21-20-15)10-13-6-4-5-7-14(13)18/h4-9,11H,3,10,12H2,1-2H3
• InChIKey: SXLQNSFZGKRSDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-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): 1.7579697
• LogD (pH = 7.4): 2.2755873
• Log P: 2.2922442
• 摩尔折射率: 107.7753 cm^3
• 极化性: 36.06425 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.57
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5