6-{1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 387887
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: C(=O)(N1CCC(c2cc(ncn2)O)CC1)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: Oc1ncnc(c1)C1CCN(CC1)C(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C19H19N5O2/c25-18-9-17(20-12-21-18)13-4-6-24(7-5-13)19(26)15-3-1-2-14(8-15)16-10-22-23-11-16/h1-3,8-13H,4-7H2,(H,22,23)(H,20,21,25)
• InChIKey: REUHKAMGNYYNJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.724638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.991016
• LogD (pH = 7.4): 1.9910804
• Log P: 1.9911017
• 摩尔折射率: 99.0998 cm^3
• 极化性: 37.802773 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: -0.31
• LOG S: -2.79
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3