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

• ChemBase编号: 588639
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C19H19N5O2/c25-18-10-17(20-12-21-18)15-2-1-9-24(11-15)19(26)14-5-3-13(4-6-14)16-7-8-22-23-16/h3-8,10,12,15H,1-2,9,11H2,(H,22,23)(H,20,21,25)
• InChIKey: IIKAJNRXUCWIPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5327082
• LogD (pH = 7.4): 2.5328372
• Log P: 2.5328596
• 摩尔折射率: 98.5738 cm^3
• 极化性: 37.802208 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: -0.45
• LOG S: -2.67
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3