1-methyl-4-[3-(propan-2-yl)-1,2-oxazol-5-yl]-3-(pyridin-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 641479
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12c(n(nc1c1cnccc1)C)NC(=O)CC2c1cc(no1)C(C)C
• Canonical SMILES: O=C1CC(c2onc(c2)C(C)C)c2c(N1)n(C)nc2c1cccnc1
• InChI: InChI=1S/C18H19N5O2/c1-10(2)13-8-14(25-22-13)12-7-15(24)20-18-16(12)17(21-23(18)3)11-5-4-6-19-9-11/h4-6,8-10,12H,7H2,1-3H3,(H,20,24)
• InChIKey: BSEWWCYEFDDIFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(propan-2-yl)-1,2-oxazol-5-yl]-3-(pyridin-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(3-isopropyl-1,2-oxazol-5-yl)-1-methyl-3-(pyridin-3-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(3-isopropylisoxazol-5-yl)-1-methyl-3-pyridin-3-yl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.176827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8341813
• LogD (pH = 7.4): 1.8512574
• Log P: 1.8514813
• 摩尔折射率: 104.7829 cm^3
• 极化性: 35.96418 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 1.11
• LOG S: -2.61
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 3