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

• ChemBase编号: 675713
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)C(n1cccc1)Cc1nc[nH]c1
• Canonical SMILES: c1ccc(cc1)n1nc(nc1C(n1cccc1)Cc1c[nH]cn1)C1CC1
• InChI: InChI=1S/C20H20N6/c1-2-6-17(7-3-1)26-20(23-19(24-26)15-8-9-15)18(25-10-4-5-11-25)12-16-13-21-14-22-16/h1-7,10-11,13-15,18H,8-9,12H2,(H,21,22)
• InChIKey: STMIDLWCECAFLO-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]-1-phenyl-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-[2-(1H-imidazol-4-yl)-1-(pyrrol-1-yl)ethyl]-1-phenyl-1,2,4-triazole
• 别名: 3-cyclopropyl-5-[2-(1H-imidazol-4-yl)-1-(1H-pyrrol-1-yl)ethyl]-1-phenyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 14.178429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8382158
• LogD (pH = 7.4): 3.6999922
• Log P: 3.7682984
• 摩尔折射率: 100.7024 cm^3
• 极化性: 38.475506 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.04
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6