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

• ChemBase编号: 414161
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c12c(C(c3n(ccn3)CCC)CC(=O)N2)c(nn1CCC(C)C)C
• Canonical SMILES: CCCn1ccnc1C1CC(=O)Nc2c1c(C)nn2CCC(C)C
• InChI: InChI=1S/C18H27N5O/c1-5-8-22-10-7-19-17(22)14-11-15(24)20-18-16(14)13(4)21-23(18)9-6-12(2)3/h7,10,12,14H,5-6,8-9,11H2,1-4H3,(H,20,24)
• InChIKey: JTKJHLBMIMIHNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.227675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6824974
• LogD (pH = 7.4): 2.2793062
• Log P: 2.3029954
• 摩尔折射率: 106.5753 cm^3
• 极化性: 35.871357 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.57
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6