4-[4-(dimethylamino)phenyl]-3-methyl-2-propyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 315715
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c12c(nn(c1C)CCC)NC(=O)CC2c1ccc(N(C)C)cc1
• Canonical SMILES: CCCn1nc2c(c1C)C(CC(=O)N2)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H24N4O/c1-5-10-22-12(2)17-15(11-16(23)19-18(17)20-22)13-6-8-14(9-7-13)21(3)4/h6-9,15H,5,10-11H2,1-4H3,(H,19,20,23)
• InChIKey: GFZGCNRVJMXWQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethylamino)phenyl]-3-methyl-2-propyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[4-(dimethylamino)phenyl]-3-methyl-2-propyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[4-(dimethylamino)phenyl]-3-methyl-2-propyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.504925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0522704
• LogD (pH = 7.4): 3.1453366
• Log P: 3.1466951
• 摩尔折射率: 106.8973 cm^3
• 极化性: 34.747578 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4