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

• ChemBase编号: 331327
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c12c(n(nc1C1CC1)C)NC(=O)CC2c1n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CC(=O)Nc2c1c(nn2C)C1CC1
• InChI: InChI=1S/C16H21N5O2/c1-20-16-13(14(19-20)10-3-4-10)11(9-12(22)18-16)15-17-5-6-21(15)7-8-23-2/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,18,22)
• InChIKey: GSAAJVVCKJXJRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-cyclopropyl-4-[1-(2-methoxyethyl)imidazol-2-yl]-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-cyclopropyl-4-[1-(2-methoxyethyl)-1H-imidazol-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: 13.240324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.065283604
• LogD (pH = 7.4): 0.5227898
• Log P: 0.54556763
• 摩尔折射率: 97.3232 cm^3
• 极化性: 32.19298 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: -0.51
• LOG S: -2.38
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5