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

• ChemBase编号: 329310
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(n(CCc2ncnn2C)ccn1)c1cnc(nc1)C1CCCCC1
• Canonical SMILES: Cn1ncnc1CCn1ccnc1c1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C18H23N7/c1-24-16(22-13-23-24)7-9-25-10-8-19-18(25)15-11-20-17(21-12-15)14-5-3-2-4-6-14/h8,10-14H,2-7,9H2,1H3
• InChIKey: WPCGPKURDKCGSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{1-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{1-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl}pyrimidine
• 别名: 2-cyclohexyl-5-{1-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-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): 1.9635019
• LogD (pH = 7.4): 2.3523095
• Log P: 2.361354
• 摩尔折射率: 118.2185 cm^3
• 极化性: 36.674507 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.78
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5