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

• ChemBase编号: 618946
• 分子式: C18H20ClN5
• 平均质量: 341.8379
• 单一同位素质量: 341.14072335
• SMILES: n1n(c(nc1C1CC1)CCCn1c(ncc1)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1CCCn1ccnc1C)C1CC1
• InChI: InChI=1S/C18H20ClN5/c1-13-20-10-12-23(13)11-2-3-17-21-18(14-4-5-14)22-24(17)16-8-6-15(19)7-9-16/h6-10,12,14H,2-5,11H2,1H3
• InChIKey: OTCDFRSPPWPCMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-3-cyclopropyl-5-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-chlorophenyl)-3-cyclopropyl-5-[3-(2-methylimidazol-1-yl)propyl]-1,2,4-triazole
• 别名: 1-(4-chlorophenyl)-3-cyclopropyl-5-[3-(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): 2.658896
• LogD (pH = 7.4): 3.5094008
• Log P: 3.761088
• 摩尔折射率: 96.1084 cm^3
• 极化性: 36.628796 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.68
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6