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

• ChemBase编号: 499731
• 分子式: C17H17N5
• 平均质量: 291.35038
• 单一同位素质量: 291.14839557
• SMILES: n1c(n(nc1C1CC1)c1cc(c(cc1)C)C)c1ncncc1
• Canonical SMILES: Cc1ccc(cc1C)n1nc(nc1c1ccncn1)C1CC1
• InChI: InChI=1S/C17H17N5/c1-11-3-6-14(9-12(11)2)22-17(15-7-8-18-10-19-15)20-16(21-22)13-4-5-13/h3,6-10,13H,4-5H2,1-2H3
• InChIKey: WSPOHMSLTQYBRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9762638
• LogD (pH = 7.4): 3.9762716
• Log P: 3.9762716
• 摩尔折射率: 97.0937 cm^3
• 极化性: 33.272255 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.12
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3