4-methyl-3-{1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide

• ChemBase编号: 427366
• 分子式: C14H12N4O
• 平均质量: 252.27128
• 单一同位素质量: 252.10111102
• SMILES: n1(ncc2c1nccc2)c1cc(C(=O)N)ccc1C
• Canonical SMILES: Cc1ccc(cc1n1ncc2c1nccc2)C(=O)N
• InChI: InChI=1S/C14H12N4O/c1-9-4-5-10(13(15)19)7-12(9)18-14-11(8-17-18)3-2-6-16-14/h2-8H,1H3,(H2,15,19)
• InChIKey: DARDUTLSSMUEHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-{1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide
• IUPAC传统名: 4-methyl-3-{pyrazolo[3,4-b]pyridin-1-yl}benzamide
• 别名: 4-methyl-3-(1H-pyrazolo[3,4-b]pyridin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.937923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5917859
• LogD (pH = 7.4): 1.5917934
• Log P: 1.5917935
• 摩尔折射率: 72.6627 cm^3
• 极化性: 27.948635 Å^3
• 极化表面积: 73.8 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: 2.03
• LOG S: -2.77
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 2