5-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrazin-2-ol

• ChemBase编号: 633621
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2ncc(nc2)O)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C20H21N5O2/c1-13-4-6-14(7-5-13)16-9-23-24-19(16)15-3-2-8-25(12-15)20(27)17-10-22-18(26)11-21-17/h4-7,9-11,15H,2-3,8,12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: HHCJJQPWZVNLMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.695668
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1321664
• LogD (pH = 7.4): 2.1300986
• Log P: 2.13226
• 摩尔折射率: 103.0445 cm^3
• 极化性: 39.574806 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: 1.6
• LOG S: -3.22
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3