1-(4-chloro-2-methylphenyl)-3-methyl-5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 862365
• 分子式: C16H18ClN5
• 平均质量: 315.80062
• 单一同位素质量: 315.12507328
• SMILES: n1(c(nc(n1)C)CCn1c(ncc1)C)c1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)n1nc(nc1CCn1ccnc1C)C
• InChI: InChI=1S/C16H18ClN5/c1-11-10-14(17)4-5-15(11)22-16(19-12(2)20-22)6-8-21-9-7-18-13(21)3/h4-5,7,9-10H,6,8H2,1-3H3
• InChIKey: GVFHTVKHTUQXNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-methylphenyl)-3-methyl-5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-chloro-2-methylphenyl)-3-methyl-5-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 1-(4-chloro-2-methylphenyl)-3-methyl-5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-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): 2.1696696
• LogD (pH = 7.4): 3.0209682
• Log P: 3.271398
• 摩尔折射率: 88.9954 cm^3
• 极化性: 33.598316 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.21
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4