5,6,7-trimethoxy-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 477427
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1Cc2c(n[nH]c2)CC1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN1CCc3c(C1)c[nH]n3)c(=O)[nH]2
• InChI: InChI=1S/C19H22N4O4/c1-25-16-7-15-13(17(26-2)18(16)27-3)6-11(19(24)21-15)9-23-5-4-14-12(10-23)8-20-22-14/h6-8H,4-5,9-10H2,1-3H3,(H,20,22)(H,21,24)
• InChIKey: RWFQMLRXLNAONH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6,7-trimethoxy-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 5,6,7-trimethoxy-3-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-quinolin-2-one
• 别名: 5,6,7-trimethoxy-3-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.350361
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9086586
• LogD (pH = 7.4): 0.7130208
• Log P: 1.0460235
• 摩尔折射率: 103.5592 cm^3
• 极化性: 38.22224 Å^3
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.62
• 极化表面积: 92.47 Å^2
• 可自由旋转的化学键: 5