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

• ChemBase编号: 326542
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c12c(n(nc1C1CC1)C)NC(=O)CC2c1c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: O=C1CC(c2oc3c(c2C)cc(cc3)C)c2c(N1)n(C)nc2C1CC1
• InChI: InChI=1S/C20H21N3O2/c1-10-4-7-15-13(8-10)11(2)19(25-15)14-9-16(24)21-20-17(14)18(12-5-6-12)22-23(20)3/h4,7-8,12,14H,5-6,9H2,1-3H3,(H,21,24)
• InChIKey: RLULYSXILGACNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.247604
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3935158
• LogD (pH = 7.4): 3.393769
• Log P: 3.3937728
• 摩尔折射率: 107.8549 cm^3
• 极化性: 37.096924 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.72
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 2