4-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 578159
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c12c(n[nH]c2CCN(C(=O)C2c3c(NC(=O)C2)cccc3)C1)Cc1ccccc1
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)N1CCc2c(C1)c(n[nH]2)Cc1ccccc1
• InChI: InChI=1S/C23H22N4O2/c28-22-13-17(16-8-4-5-9-19(16)24-22)23(29)27-11-10-20-18(14-27)21(26-25-20)12-15-6-2-1-3-7-15/h1-9,17H,10-14H2,(H,24,28)(H,25,26)
• InChIKey: LXMFATQLECTZSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-{3-benzyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[(3-benzyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.601446
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.105033
• LogD (pH = 7.4): 2.1053243
• Log P: 2.105328
• 摩尔折射率: 112.9523 cm^3
• 极化性: 41.913975 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.72
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3