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

• ChemBase编号: 337024
• 分子式: C15H16ClN5
• 平均质量: 301.77404
• 单一同位素质量: 301.10942322
• SMILES: n1(c(ncn1)CC(n1cncc1)C)c1c(c(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1C)n1ncnc1CC(n1cncc1)C
• InChI: InChI=1S/C15H16ClN5/c1-11(20-7-6-17-10-20)8-15-18-9-19-21(15)14-5-3-4-13(16)12(14)2/h3-7,9-11H,8H2,1-2H3
• InChIKey: PCXGYCOYJHIZGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5168781
• LogD (pH = 7.4): 2.9816768
• Log P: 3.0464442
• 摩尔折射率: 84.3491 cm^3
• 极化性: 31.924004 Å^3

Provided by Chembridge

• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.84