5-chloro-6-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 731747
• 分子式: C16H15ClN4O2
• 平均质量: 330.7689
• 单一同位素质量: 330.08835342
• SMILES: c1(c2c(c(nc(n2)C)O)Cl)cn(nc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1nc(C)nc(c1Cl)O
• InChI: InChI=1S/C16H15ClN4O2/c1-10-19-15(14(17)16(22)20-10)12-7-18-21(9-12)8-11-3-5-13(23-2)6-4-11/h3-7,9H,8H2,1-2H3,(H,19,20,22)
• InChIKey: AJXQXZYLJSJXIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 5-chloro-6-{1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}-2-methylpyrimidin-4-ol
• 别名: 5-chloro-6-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.665052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3823547
• LogD (pH = 7.4): 3.3821566
• Log P: 3.3823864
• 摩尔折射率: 99.1893 cm^3
• 极化性: 34.474174 Å^3
• 极化表面积: 73.06 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: 1
• Log P: 1.4
• LOG S: -2.81
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 4