1-(2-{1-[2-(1H-imidazol-5-yl)ethyl]-3-phenyl-1H-1,2,4-triazol-5-yl}ethyl)-4-methylpiperazine

• ChemBase编号: 349634
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n1c(nn(c1CCN1CCN(CC1)C)CCc1[nH]cnc1)c1ccccc1
• Canonical SMILES: CN1CCN(CC1)CCc1nc(nn1CCc1cnc[nH]1)c1ccccc1
• InChI: InChI=1S/C20H27N7/c1-25-11-13-26(14-12-25)9-8-19-23-20(17-5-3-2-4-6-17)24-27(19)10-7-18-15-21-16-22-18/h2-6,15-16H,7-14H2,1H3,(H,21,22)
• InChIKey: VQODTSGQESJJMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[2-(1H-imidazol-5-yl)ethyl]-3-phenyl-1H-1,2,4-triazol-5-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(2-{2-[2-(3H-imidazol-4-yl)ethyl]-5-phenyl-1,2,4-triazol-3-yl}ethyl)-4-methylpiperazine
• 别名: 1-(2-{1-[2-(1H-imidazol-5-yl)ethyl]-3-phenyl-1H-1,2,4-triazol-5-yl}ethyl)-4-methylpiperazine

理论计算性质

JChem

• Acid pKa: 13.4333725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8798326
• LogD (pH = 7.4): 0.43540892
• Log P: 1.6337191
• 摩尔折射率: 130.4761 cm^3
• 极化性: 41.60187 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.82
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 7