4-{5-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile

• ChemBase编号: 381714
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1c(onc1C)C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C21H21N5O2/c1-13-17(14(2)28-25-13)7-8-20(27)26-10-9-19-18(12-26)21(24-23-19)16-5-3-15(11-22)4-6-16/h3-6H,7-10,12H2,1-2H3,(H,23,24)
• InChIKey: CQKKZQHVFGVWJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile
• IUPAC传统名: 4-{5-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile
• 别名: 4-{5-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.039466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0403259
• LogD (pH = 7.4): 2.0404644
• Log P: 2.0404663
• 摩尔折射率: 106.8487 cm^3
• 极化性: 40.537285 Å^3
• 极化表面积: 98.81 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: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.56
• 极化表面积: 98.81 Å^2
• 可自由旋转的化学键: 4