4-{5-[(2E)-3-(pyridin-3-yl)prop-2-enoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile

• ChemBase编号: 541433
• 分子式: C21H17N5O
• 平均质量: 355.39258
• 单一同位素质量: 355.14331019
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)/C=C/c1cnccc1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)/C=C/c1cccnc1
• InChI: InChI=1S/C21H17N5O/c22-12-15-3-6-17(7-4-15)21-18-14-26(11-9-19(18)24-25-21)20(27)8-5-16-2-1-10-23-13-16/h1-8,10,13H,9,11,14H2,(H,24,25)/b8-5+
• InChIKey: NLTQZOVXKWWQNT-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(2E)-3-(pyridin-3-yl)prop-2-enoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile
• IUPAC传统名: 4-{5-[(2E)-3-(pyridin-3-yl)prop-2-enoyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile
• 别名: 4-{5-[(2E)-3-pyridin-3-ylprop-2-enoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.039352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1316621
• LogD (pH = 7.4): 2.2067702
• Log P: 2.2078404
• 摩尔折射率: 104.6019 cm^3
• 极化性: 39.97826 Å^3
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.56
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 3