2-cyclohexyl-5-{1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 352246
• 分子式: C22H23N7
• 平均质量: 385.46492
• 单一同位素质量: 385.20149377
• SMILES: c1(n(c2ccc(c3n(cnn3)C)cc2)ccn1)c1cnc(nc1)C1CCCCC1
• Canonical SMILES: Cn1cnnc1c1ccc(cc1)n1ccnc1c1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C22H23N7/c1-28-15-26-27-22(28)17-7-9-19(10-8-17)29-12-11-23-21(29)18-13-24-20(25-14-18)16-5-3-2-4-6-16/h7-16H,2-6H2,1H3
• InChIKey: OSMLUBYOFLTVHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.087774
• LogD (pH = 7.4): 3.3283303
• Log P: 3.332677
• 摩尔折射率: 144.7682 cm^3
• 极化性: 44.12358 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.12
• LOG S: -5.53
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 4