3-cyclopropyl-1-(2,5-dichlorophenyl)-5-[2-(2-methyl-1H-imidazol-1-yl)propyl]-1H-1,2,4-triazole

• ChemBase编号: 332905
• 分子式: C18H19Cl2N5
• 平均质量: 376.28296
• 单一同位素质量: 375.10175099
• SMILES: n1(c(nc(n1)C1CC1)CC(n1c(ncc1)C)C)c1cc(ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)n1nc(nc1CC(n1ccnc1C)C)C1CC1)Cl
• InChI: InChI=1S/C18H19Cl2N5/c1-11(24-8-7-21-12(24)2)9-17-22-18(13-3-4-13)23-25(17)16-10-14(19)5-6-15(16)20/h5-8,10-11,13H,3-4,9H2,1-2H3
• InChIKey: QVLPPTUXEYCOMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(2,5-dichlorophenyl)-5-[2-(2-methyl-1H-imidazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-(2,5-dichlorophenyl)-5-[2-(2-methylimidazol-1-yl)propyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(2,5-dichlorophenyl)-5-[2-(2-methyl-1H-imidazol-1-yl)propyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.363983
• LogD (pH = 7.4): 4.221194
• Log P: 4.461471
• 摩尔折射率: 100.577 cm^3
• 极化性: 38.54028 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.71
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5