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

• ChemBase编号: 355344
• 分子式: C12H17N5
• 平均质量: 231.29688
• 单一同位素质量: 231.14839557
• SMILES: n1c(n[nH]c1CCCn1c(ncc1)C)C1CC1
• Canonical SMILES: Cc1nccn1CCCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C12H17N5/c1-9-13-6-8-17(9)7-2-3-11-14-12(16-15-11)10-4-5-10/h6,8,10H,2-5,7H2,1H3,(H,14,15,16)
• InChIKey: VNAOHTPKPOIDEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.396278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40706638
• LogD (pH = 7.4): 1.2576181
• Log P: 1.5097369
• 摩尔折射率: 66.6293 cm^3
• 极化性: 24.51753 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: -0.32
• LOG S: -1.93
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5