5-[3-(1-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrazin-2-ol

• ChemBase编号: 413645
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(n[nH]c2CCN(C(=O)c2ncc(nc2)O)C1)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)C(=O)c1cnc(cn1)O)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-2-14(13-6-4-3-5-7-13)19-15-12-25(9-8-16(15)23-24-19)20(27)17-10-22-18(26)11-21-17/h3-7,10-11,14H,2,8-9,12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: PENKBRHLRZPLON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[3-(1-phenylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrazin-2-ol
• 别名: 5-{[3-(1-phenylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.6918545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.225494
• LogD (pH = 7.4): 2.2235637
• Log P: 2.2257462
• 摩尔折射率: 102.6248 cm^3
• 极化性: 38.227386 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.01
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4