4-[3-ethoxy-4-methoxy-5-(prop-2-en-1-yl)phenyl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 858278
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c12c(NC(=O)CC1c1cc(c(c(c1)CC=C)OC)OCC)n[nH]c2
• Canonical SMILES: CCOc1cc(cc(c1OC)CC=C)C1CC(=O)Nc2c1c[nH]n2
• InChI: InChI=1S/C18H21N3O3/c1-4-6-11-7-12(8-15(24-5-2)17(11)23-3)13-9-16(22)20-18-14(13)10-19-21-18/h4,7-8,10,13H,1,5-6,9H2,2-3H3,(H2,19,20,21,22)
• InChIKey: LWGTXRYBWUKMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-ethoxy-4-methoxy-5-(prop-2-en-1-yl)phenyl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[3-ethoxy-4-methoxy-5-(prop-2-en-1-yl)phenyl]-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(3-allyl-5-ethoxy-4-methoxyphenyl)-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.509423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9761057
• LogD (pH = 7.4): 2.9760873
• Log P: 2.9761195
• 摩尔折射率: 94.7927 cm^3
• 极化性: 34.884674 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.8
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6