1-(4-{4-phenyl-1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazol-5-yl}phenyl)-1H-1,2,4-triazole

• ChemBase编号: 744895
• 分子式: C23H24N6
• 平均质量: 384.47686
• 单一同位素质量: 384.2062448
• SMILES: n1c(c(n(c1)CCN1CCCC1)c1ccc(n2ncnc2)cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ccc(cc1)n1cncn1)CCN1CCCC1
• InChI: InChI=1S/C23H24N6/c1-2-6-19(7-3-1)22-23(28(18-25-22)15-14-27-12-4-5-13-27)20-8-10-21(11-9-20)29-17-24-16-26-29/h1-3,6-11,16-18H,4-5,12-15H2
• InChIKey: PVPMXKCVZIFKBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06571764
• LogD (pH = 7.4): 1.3087679
• Log P: 3.5024948
• 摩尔折射率: 116.7833 cm^3
• 极化性: 47.122288 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.09
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6