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

• ChemBase编号: 337143
• 分子式: C17H16ClN3O3
• 平均质量: 345.78024
• 单一同位素质量: 345.08801907
• SMILES: c12c(n[nH]c1C1CCC1)NC(=O)CC2c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1cc2OCOc2cc1Cl)C1CCC1
• InChI: InChI=1S/C17H16ClN3O3/c18-11-6-13-12(23-7-24-13)4-9(11)10-5-14(22)19-17-15(10)16(20-21-17)8-2-1-3-8/h4,6,8,10H,1-3,5,7H2,(H2,19,20,21,22)
• InChIKey: GMAMERBIRUQHTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.508669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1312308
• LogD (pH = 7.4): 3.1312284
• Log P: 3.1312609
• 摩尔折射率: 90.3462 cm^3
• 极化性: 33.68987 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.59
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 2