4-(5-methylpyridin-2-yl)-1-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]piperidin-4-ol

• ChemBase编号: 594078
• 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)c1ccncc1)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C20H21N5O2/c1-14-2-3-18(22-13-14)20(27)6-10-25(11-7-20)19(26)17-12-16(23-24-17)15-4-8-21-9-5-15/h2-5,8-9,12-13,27H,6-7,10-11H2,1H3,(H,23,24)
• InChIKey: DXJOXYXLWSVYCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-[(3-pyridin-4-yl-1H-pyrazol-5-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.309977
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.83116925
• LogD (pH = 7.4): 0.9517005
• Log P: 0.9587273
• 摩尔折射率: 101.8408 cm^3
• 极化性: 39.581474 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: -0.84
• LOG S: -2.44
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3