N-[1-(cyclopropylmethyl)-1H-indazol-3-yl]-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}acetamide

• ChemBase编号: 828078
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(nn(c2c1cccc2)CC1CC1)NC(=O)Cn1ncc2c1nccc2
• Canonical SMILES: O=C(Cn1ncc2c1nccc2)Nc1nn(c2c1cccc2)CC1CC1
• InChI: InChI=1S/C19H18N6O/c26-17(12-25-19-14(10-21-25)4-3-9-20-19)22-18-15-5-1-2-6-16(15)24(23-18)11-13-7-8-13/h1-6,9-10,13H,7-8,11-12H2,(H,22,23,26)
• InChIKey: GULWKJPYGUSKBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclopropylmethyl)-1H-indazol-3-yl]-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}acetamide
• IUPAC传统名: N-[1-(cyclopropylmethyl)indazol-3-yl]-2-{pyrazolo[3,4-b]pyridin-1-yl}acetamide
• 别名: N-[1-(cyclopropylmethyl)-1H-indazol-3-yl]-2-(1H-pyrazolo[3,4-b]pyridin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.12674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3038151
• LogD (pH = 7.4): 2.3037536
• Log P: 2.3038313
• 摩尔折射率: 120.9333 cm^3
• 极化性: 38.431274 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -5.16
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5