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

• ChemBase编号: 652514
• 分子式: C15H15N5
• 平均质量: 265.3131
• 单一同位素质量: 265.13274551
• SMILES: n1c([nH]nc1C1CC1)c1c(c2n(ccn2)C)cccc1
• Canonical SMILES: Cn1ccnc1c1ccccc1c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H15N5/c1-20-9-8-16-15(20)12-5-3-2-4-11(12)14-17-13(18-19-14)10-6-7-10/h2-5,8-10H,6-7H2,1H3,(H,17,18,19)
• InChIKey: WQYHLAFCQXIJAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5103893
• LogD (pH = 7.4): 2.9095323
• Log P: 2.9559011
• 摩尔折射率: 98.9978 cm^3
• 极化性: 30.09198 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.49
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3