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

• ChemBase编号: 621252
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c1(nc(nn1c1cc2c(OCO2)cc1)C1CC1)C(n1cccc1)Cc1nc[nH]c1
• Canonical SMILES: c1[nH]cc(n1)CC(c1nc(nn1c1ccc2c(c1)OCO2)C1CC1)n1cccc1
• InChI: InChI=1S/C21H20N6O2/c1-2-8-26(7-1)17(9-15-11-22-12-23-15)21-24-20(14-3-4-14)25-27(21)16-5-6-18-19(10-16)29-13-28-18/h1-2,5-8,10-12,14,17H,3-4,9,13H2,(H,22,23)
• InChIKey: XKJFYSPNWKFLKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[2-(1H-imidazol-4-yl)-1-(1H-pyrrol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[2-(1H-imidazol-4-yl)-1-(pyrrol-1-yl)ethyl]-1,2,4-triazole
• 别名: 1-(1,3-benzodioxol-5-yl)-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: 14.178428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5253146
• LogD (pH = 7.4): 3.387091
• Log P: 3.4553971
• 摩尔折射率: 106.4693 cm^3
• 极化性: 40.941963 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.03
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6