6-{1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 466158
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)C)C(=O)N1CCC(c2cc(ncn2)O)CC1
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C20H21N5O2/c1-13-2-4-14(5-3-13)17-10-18(24-23-17)20(27)25-8-6-15(7-9-25)16-11-19(26)22-12-21-16/h2-5,10-12,15H,6-9H2,1H3,(H,23,24)(H,21,22,26)
• InChIKey: YDEYIQHSNFIYIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[5-(4-methylphenyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• 别名: 6-(1-{[3-(4-methylphenyl)-1H-pyrazol-5-yl]carbonyl}piperidin-4-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.408896
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8102992
• LogD (pH = 7.4): 2.8062437
• Log P: 2.8103747
• 摩尔折射率: 103.6465 cm^3
• 极化性: 39.573982 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.07
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3