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

• ChemBase编号: 536982
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c12c(c(nn1C)NC(=O)Cn1nc(c3n(ccc3)C)cc1)c(cc(n2)C)C
• Canonical SMILES: O=C(Nc1nn(c2c1c(C)cc(n2)C)C)Cn1ccc(n1)c1cccn1C
• InChI: InChI=1S/C19H21N7O/c1-12-10-13(2)20-19-17(12)18(23-25(19)4)21-16(27)11-26-9-7-14(22-26)15-6-5-8-24(15)3/h5-10H,11H2,1-4H3,(H,21,23,27)
• InChIKey: ABTPEXSNKBVFBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-methyl-1H-pyrrol-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-[3-(1-methylpyrrol-2-yl)pyrazol-1-yl]-N-{1,4,6-trimethylpyrazolo[3,4-b]pyridin-3-yl}acetamide
• 别名: 2-[3-(1-methyl-1H-pyrrol-2-yl)-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: 11.093895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4057446
• LogD (pH = 7.4): 2.4057205
• Log P: 2.4058046
• 摩尔折射率: 126.5935 cm^3
• 极化性: 40.065063 Å^3
• 极化表面积: 82.56 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: 3.07
• LOG S: -4.47
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 4