4-[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]-3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 499365
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)C1c2c(NC(=O)C1)[nH]nc2c1occc1
• Canonical SMILES: O=C1CC(c2c(N1)[nH]nc2c1ccco1)c1c(C)nn(c1N1CCOCC1)C
• InChI: InChI=1S/C19H22N6O3/c1-11-15(19(24(2)23-11)25-5-8-27-9-6-25)12-10-14(26)20-18-16(12)17(21-22-18)13-4-3-7-28-13/h3-4,7,12H,5-6,8-10H2,1-2H3,(H2,20,21,22,26)
• InChIKey: URMNMXSNCFUEFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]-3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[1,3-dimethyl-5-(morpholin-4-yl)pyrazol-4-yl]-3-(furan-2-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(1,3-dimethyl-5-morpholin-4-yl-1H-pyrazol-4-yl)-3-(2-furyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 9.490802
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9470727
• LogD (pH = 7.4): 0.9586862
• Log P: 0.9623039
• 摩尔折射率: 115.1766 cm^3
• 极化性: 39.375793 Å^3
• 极化表面积: 101.21 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: 1.41
• LOG S: -3.19
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3