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

• ChemBase编号: 395061
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c12c(C(c3sc4c(c3C)cccc4)CC(=O)N2)cnn1C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1NC(=O)CC2c1sc2c(c1C)cccc2
• InChI: InChI=1S/C21H24N4OS/c1-13-15-5-3-4-6-18(15)27-20(13)16-11-19(26)23-21-17(16)12-22-25(21)14-7-9-24(2)10-8-14/h3-6,12,14,16H,7-11H2,1-2H3,(H,23,26)
• InChIKey: AAFDDYPDUJNWJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.230299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.007679978
• LogD (pH = 7.4): 1.7035834
• Log P: 3.0032847
• 摩尔折射率: 120.6797 cm^3
• 极化性: 42.40933 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2