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

• ChemBase编号: 418952
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c12c(n[nH]c2C2CCC2)NC(=O)CC1c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1C1CC(=O)Nc2c1c([nH]n2)C1CCC1
• InChI: InChI=1S/C16H21N5O/c1-2-7-21-8-6-17-16(21)11-9-12(22)18-15-13(11)14(19-20-15)10-4-3-5-10/h6,8,10-11H,2-5,7,9H2,1H3,(H2,18,19,20,22)
• InChIKey: VVBJDRBKNWQAQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.499048
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3900069
• LogD (pH = 7.4): 1.986381
• Log P: 2.0100968
• 摩尔折射率: 86.3499 cm^3
• 极化性: 31.552246 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.82
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4