2-[4-methyl-3-(thiophen-2-yl)-1H-pyrazol-1-yl]-N-{1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl}acetamide

• ChemBase编号: 790870
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: c12c(c(nn1C)NC(=O)Cn1nc(c(c1)C)c1sccc1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)n(C)nc2NC(=O)Cn1nc(c(c1)C)c1cccs1
• InChI: InChI=1S/C19H20N6OS/c1-11-8-13(3)20-19-16(11)18(23-24(19)4)21-15(26)10-25-9-12(2)17(22-25)14-6-5-7-27-14/h5-9H,10H2,1-4H3,(H,21,23,26)
• InChIKey: VCQBCLLSRUSPTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-3-(thiophen-2-yl)-1H-pyrazol-1-yl]-N-{1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl}acetamide
• IUPAC传统名: 2-[4-methyl-3-(thiophen-2-yl)pyrazol-1-yl]-N-{1,4,6-trimethylpyrazolo[3,4-b]pyridin-3-yl}acetamide
• 别名: 2-[4-methyl-3-(2-thienyl)-1H-pyrazol-1-yl]-N-(1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.093893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4727876
• LogD (pH = 7.4): 3.472729
• Log P: 3.472813
• 摩尔折射率: 128.9916 cm^3
• 极化性: 41.034546 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.25
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4