6-{[4-(3-cyclohexyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}pyrimidin-4-ol

• ChemBase编号: 785898
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c1(c2nnn(c2)Cc2cc(ncn2)O)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: Oc1ncnc(c1)Cn1nnc(c1)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C16H19N7O/c24-15-6-12(17-10-18-15)8-23-9-14(20-22-23)13-7-19-21-16(13)11-4-2-1-3-5-11/h6-7,9-11H,1-5,8H2,(H,19,21)(H,17,18,24)
• InChIKey: WDYBCRFEZCIVLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(3-cyclohexyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}pyrimidin-4-ol
• IUPAC传统名: 6-{[4-(3-cyclohexyl-1H-pyrazol-4-yl)-1,2,3-triazol-1-yl]methyl}pyrimidin-4-ol
• 别名: 6-{[4-(3-cyclohexyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.1370535
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7754633
• LogD (pH = 7.4): 2.7756782
• Log P: 2.775689
• 摩尔折射率: 100.6128 cm^3
• 极化性: 34.44899 Å^3
• 极化表面积: 105.4 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: 6
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.1
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 4