1-(4-chloro-2-methylphenyl)-5-(2,5-dihydro-1H-pyrrol-2-yl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 453300
• 分子式: C14H15ClN4
• 平均质量: 274.7487
• 单一同位素质量: 274.09852418
• SMILES: n1(c(nc(n1)C)C1NCC=C1)c1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)n1nc(nc1C1C=CCN1)C
• InChI: InChI=1S/C14H15ClN4/c1-9-8-11(15)5-6-13(9)19-14(17-10(2)18-19)12-4-3-7-16-12/h3-6,8,12,16H,7H2,1-2H3
• InChIKey: GETSAYXWDGMBJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-methylphenyl)-5-(2,5-dihydro-1H-pyrrol-2-yl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-chloro-2-methylphenyl)-5-(2,5-dihydro-1H-pyrrol-2-yl)-3-methyl-1,2,4-triazole
• 别名: 1-(4-chloro-2-methylphenyl)-5-(2,5-dihydro-1H-pyrrol-2-yl)-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6991791
• LogD (pH = 7.4): 2.4478397
• Log P: 3.1343641
• 摩尔折射率: 78.7341 cm^3
• 极化性: 29.818865 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.05
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 2