1-(2-methylpropyl)-4-[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 686124
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc2c(n1C(C)C)cccc2)C1c2c(n(nc2)CC(C)C)NC(=O)C1
• Canonical SMILES: CC(Cn1ncc2c1NC(=O)CC2c1nc2c(n1C(C)C)cccc2)C
• InChI: InChI=1S/C20H25N5O/c1-12(2)11-24-19-15(10-21-24)14(9-18(26)23-19)20-22-16-7-5-6-8-17(16)25(20)13(3)4/h5-8,10,12-14H,9,11H2,1-4H3,(H,23,26)
• InChIKey: QUYLZQHCNFNCRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-4-[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(1-isopropyl-1,3-benzodiazol-2-yl)-1-(2-methylpropyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-isobutyl-4-(1-isopropyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.236131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.987961
• LogD (pH = 7.4): 3.1021032
• Log P: 3.103791
• 摩尔折射率: 113.1563 cm^3
• 极化性: 39.768745 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 2.88
• LOG S: -4.22
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4