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

• ChemBase编号: 829151
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: n1c([nH]nc1C1CC1)C(n1cccc1)Cc1nc[nH]c1
• Canonical SMILES: c1[nH]cc(n1)CC(n1cccc1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C14H16N6/c1-2-6-20(5-1)12(7-11-8-15-9-16-11)14-17-13(18-19-14)10-3-4-10/h1-2,5-6,8-10,12H,3-4,7H2,(H,15,16)(H,17,18,19)
• InChIKey: MCMXMPWENVASJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.246574
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.150802
• LogD (pH = 7.4): 2.006831
• Log P: 2.0811355
• 摩尔折射率: 76.0281 cm^3
• 极化性: 28.213472 Å^3
• 极化表面积: 75.18 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: 2
• Log P: -0.26
• LOG S: -2.25
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5