1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,2,3,4-tetrahydroquinoline hydrochloride

• ChemBase编号: 49092
• 分子式: C16H19ClN4O
• 平均质量: 318.80126
• 单一同位素质量: 318.12473893
• SMILES: c1(C(=O)N2c3c(CCC2)cccc3)c2c([nH]n1)CCNC2.Cl
• Canonical SMILES: O=C(c1n[nH]c2c1CNCC2)N1CCCc2c1cccc2.Cl
• InChI: InChI=1S/C16H18N4O.ClH/c21-16(15-12-10-17-8-7-13(12)18-19-15)20-9-3-5-11-4-1-2-6-14(11)20;/h1-2,4,6,17H,3,5,7-10H2,(H,18,19);1H
• InChIKey: BFARNKURURDCMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,2,3,4-tetrahydroquinoline hydrochloride
• IUPAC传统名: 1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3,4-dihydro-2H-quinoline hydrochloride
• 别名: 3,4-Dihydro-1(2H)-quinolinyl(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanone HCl

登记号

• MDL号: MFCD13562315
• PubChem SID: 162053855
• PubChem CID: 56832007

理论计算性质

• Acid pKa: 10.249807
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3088483
• LogD (pH = 7.4): 0.39956298
• Log P: 1.2823491
• 摩尔折射率: 82.4789 cm^3
• 极化性: 30.787737 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false