3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 645799
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: n1n(c(nc1C1CC1)CCn1ncnc1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1nc(nc1CCn1cncn1)C1CC1
• InChI: InChI=1S/C17H20N6/c1-12-3-6-15(9-13(12)2)23-16(7-8-22-11-18-10-19-22)20-17(21-23)14-4-5-14/h3,6,9-11,14H,4-5,7-8H2,1-2H3
• InChIKey: XMMBKRLNTQAZGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2210054
• LogD (pH = 7.4): 3.2213883
• Log P: 3.221393
• 摩尔折射率: 102.4163 cm^3
• 极化性: 33.806255 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.86
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5