3-cyclopropyl-5-(2-phenyl-1H-imidazol-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 366563
• 分子式: C14H13N5
• 平均质量: 251.28652
• 单一同位素质量: 251.11709544
• SMILES: n1c(c2nc([nH]c2)c2ccccc2)[nH]nc1C1CC1
• Canonical SMILES: c1ccc(cc1)c1[nH]cc(n1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C14H13N5/c1-2-4-9(5-3-1)12-15-8-11(16-12)14-17-13(18-19-14)10-6-7-10/h1-5,8,10H,6-7H2,(H,15,16)(H,17,18,19)
• InChIKey: IAFFPOZVMOSSME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-(2-phenyl-1H-imidazol-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-(2-phenyl-1H-imidazol-4-yl)-1H-1,2,4-triazole
• 别名: 3-cyclopropyl-5-(2-phenyl-1H-imidazol-4-yl)-1H-1,2,4-triazole

理论计算性质

Provided by Chembridge

• LOG S: -2.99
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 2.29

JChem

• 摩尔折射率: 93.7291 cm^3
• 极化性: 28.338696 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.17629
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1669574
• LogD (pH = 7.4): 3.133052
• Log P: 3.1986387