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

• ChemBase编号: 445729
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1n(c(nc1C1CCCC1)CCc1c(nc(nc1C)O)C)c1ccccc1
• Canonical SMILES: Oc1nc(C)c(c(n1)C)CCc1nc(nn1c1ccccc1)C1CCCC1
• InChI: InChI=1S/C21H25N5O/c1-14-18(15(2)23-21(27)22-14)12-13-19-24-20(16-8-6-7-9-16)25-26(19)17-10-4-3-5-11-17/h3-5,10-11,16H,6-9,12-13H2,1-2H3,(H,22,23,27)
• InChIKey: VLVHUTMCHYIDEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.240551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6019974
• LogD (pH = 7.4): 4.602201
• Log P: 4.602204
• 摩尔折射率: 106.3572 cm^3
• 极化性: 40.39113 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: 2.46
• LOG S: -3.95
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5