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

• ChemBase编号: 671037
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c12c(n(nc1C1CC1)C)NC(=O)CC2c1cc(c(c(c1)CC=C)OC)OCC
• Canonical SMILES: CCOc1cc(cc(c1OC)CC=C)C1CC(=O)Nc2c1c(nn2C)C1CC1
• InChI: InChI=1S/C22H27N3O3/c1-5-7-14-10-15(11-17(28-6-2)21(14)27-4)16-12-18(26)23-22-19(16)20(13-8-9-13)24-25(22)3/h5,10-11,13,16H,1,6-9,12H2,2-4H3,(H,23,26)
• InChIKey: XMBYBXUOYKMBAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.265167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5055318
• LogD (pH = 7.4): 3.5057917
• Log P: 3.5057955
• 摩尔折射率: 120.9392 cm^3
• 极化性: 41.35687 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.5
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7