6-[1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 598177
• 分子式: C15H18ClN5O2
• 平均质量: 335.78872
• 单一同位素质量: 335.11490252
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Cn1cc(c(n1)C(=O)N1CCC(CC1)c1cc(O)nc(n1)C)Cl
• InChI: InChI=1S/C15H18ClN5O2/c1-9-17-12(7-13(22)18-9)10-3-5-21(6-4-10)15(23)14-11(16)8-20(2)19-14/h7-8,10H,3-6H2,1-2H3,(H,17,18,22)
• InChIKey: WFKPXWRJNYCWQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8632829
• LogD (pH = 7.4): 1.8632842
• Log P: 1.863295
• 摩尔折射率: 98.2368 cm^3
• 极化性: 32.414474 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.22
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2