4-[3-(hydroxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 342941
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c12c(n(nc1CO)C)CCN(C(=O)C1c3c(NC(=O)C1)ccc(c3)OC)C2
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCc2c(C1)c(CO)nn2C
• InChI: InChI=1S/C19H22N4O4/c1-22-17-5-6-23(9-14(17)16(10-24)21-22)19(26)13-8-18(25)20-15-4-3-11(27-2)7-12(13)15/h3-4,7,13,24H,5-6,8-10H2,1-2H3,(H,20,25)
• InChIKey: PLFZZOAOVLSXRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.780849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.58026713
• LogD (pH = 7.4): -0.58025527
• Log P: -0.5802549
• 摩尔折射率: 111.6118 cm^3
• 极化性: 37.356804 Å^3
• 极化表面积: 96.69 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: -0.72
• LOG S: -2.6
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 3