5-[2-(1-cyclohexyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-4,6-dimethylpyrimidin-2-ol

• ChemBase编号: 575038
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1n(c(nc1c1ccccc1)CCc1c(nc(nc1C)O)C)C1CCCCC1
• Canonical SMILES: Oc1nc(C)c(c(n1)C)CCc1nc(nn1C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-15-19(16(2)24-22(28)23-15)13-14-20-25-21(17-9-5-3-6-10-17)26-27(20)18-11-7-4-8-12-18/h3,5-6,9-10,18H,4,7-8,11-14H2,1-2H3,(H,23,24,28)
• InChIKey: NKDOADIUTUZKFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1-cyclohexyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-4,6-dimethylpyrimidin-2-ol
• IUPAC传统名: 5-[2-(2-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-4,6-dimethylpyrimidin-2-ol
• 别名: 5-[2-(1-cyclohexyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-4,6-dimethylpyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 14.241375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9347005
• LogD (pH = 7.4): 4.934792
• Log P: 4.9347935
• 摩尔折射率: 132.0986 cm^3
• 极化性: 42.237473 Å^3
• 极化表面积: 76.72 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: 1
• Log P: 3.03
• LOG S: -4.54
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5