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

• ChemBase编号: 665832
• 分子式: C22H25N7
• 平均质量: 387.4808
• 单一同位素质量: 387.21714384
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)CC)C(c1ncnn1CCC)C
• Canonical SMILES: CCCn1ncnc1C(n1cnc(c1c1cnc(nc1)CC)c1ccccc1)C
• InChI: InChI=1S/C22H25N7/c1-4-11-29-22(25-14-27-29)16(3)28-15-26-20(17-9-7-6-8-10-17)21(28)18-12-23-19(5-2)24-13-18/h6-10,12-16H,4-5,11H2,1-3H3
• InChIKey: PTGWDCBZUNHZKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5787046
• LogD (pH = 7.4): 3.7046561
• Log P: 3.706561
• 摩尔折射率: 125.3866 cm^3
• 极化性: 45.46641 Å^3
• 极化表面积: 74.31 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: 0
• Log P: 2.97
• LOG S: -4.57
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 7