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

• ChemBase编号: 769269
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(NC(=O)CC2c2cc(no2)C(C)C)[nH]nc1c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1C(CC(=O)N2)c1onc(c1)C(C)C
• InChI: InChI=1S/C19H20N4O3/c1-10(2)14-9-15(26-23-14)13-8-16(24)20-19-17(13)18(21-22-19)11-5-4-6-12(7-11)25-3/h4-7,9-10,13H,8H2,1-3H3,(H2,20,21,22,24)
• InChIKey: KMFVBFVPXPKSCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.418946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7877295
• LogD (pH = 7.4): 2.7874002
• Log P: 2.7878065
• 摩尔折射率: 98.187 cm^3
• 极化性: 37.614563 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.11
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 4