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

• ChemBase编号: 529815
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(nn(c2C)CCC)NC(=O)CC1c1c(n(nc1)c1ccc(cc1)OC)C
• Canonical SMILES: CCCn1nc2c(c1C)C(CC(=O)N2)c1cnn(c1C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H25N5O2/c1-5-10-25-14(3)20-17(11-19(27)23-21(20)24-25)18-12-22-26(13(18)2)15-6-8-16(28-4)9-7-15/h6-9,12,17H,5,10-11H2,1-4H3,(H,23,24,27)
• InChIKey: KNNMOADOLHZXFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-3-methyl-2-propyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-3-methyl-2-propyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-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: 11.504597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.166222
• LogD (pH = 7.4): 3.1663256
• Log P: 3.1663597
• 摩尔折射率: 122.4433 cm^3
• 极化性: 41.280437 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.52
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5