N-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}acetamide

• ChemBase编号: 765814
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1(ncc2c1nccc2)CC(=O)Nc1n(ncc1)CC1CCCCC1
• Canonical SMILES: O=C(Nc1ccnn1CC1CCCCC1)Cn1ncc2c1nccc2
• InChI: InChI=1S/C18H22N6O/c25-17(13-24-18-15(11-21-24)7-4-9-19-18)22-16-8-10-20-23(16)12-14-5-2-1-3-6-14/h4,7-11,14H,1-3,5-6,12-13H2,(H,22,25)
• InChIKey: FTWZOCBIQOVBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}acetamide
• IUPAC传统名: N-[2-(cyclohexylmethyl)pyrazol-3-yl]-2-{pyrazolo[3,4-b]pyridin-1-yl}acetamide
• 别名: N-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-2-(1H-pyrazolo[3,4-b]pyridin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.05045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1134026
• LogD (pH = 7.4): 2.1134908
• Log P: 2.113493
• 摩尔折射率: 117.3484 cm^3
• 极化性: 36.45067 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: 3.02
• LOG S: -4.24
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5