3-tert-butyl-1-methyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 575276
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c12c(n(nc1C(C)(C)C)C)NC(=O)CC2c1nc2c(s1)CCCC2
• Canonical SMILES: O=C1CC(c2nc3c(s2)CCCC3)c2c(N1)n(C)nc2C(C)(C)C
• InChI: InChI=1S/C18H24N4OS/c1-18(2,3)15-14-10(9-13(23)20-16(14)22(4)21-15)17-19-11-7-5-6-8-12(11)24-17/h10H,5-9H2,1-4H3,(H,20,23)
• InChIKey: CYTZMOMQQQCPNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.623686
• LogD (pH = 7.4): 3.624469
• Log P: 3.6244798
• 摩尔折射率: 106.9363 cm^3
• 极化性: 36.03942 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.240811

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.38
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2