4-{5-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile

• ChemBase编号: 475415
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c12c(n[nH]c1CCN(C2)CCn1c(=O)oc2c1cccc2)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1n[nH]c2c1CN(CC2)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C22H19N5O2/c23-13-15-5-7-16(8-6-15)21-17-14-26(10-9-18(17)24-25-21)11-12-27-19-3-1-2-4-20(19)29-22(27)28/h1-8H,9-12,14H2,(H,24,25)
• InChIKey: CGPLQCXBPPQCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile
• IUPAC传统名: 4-{5-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile
• 别名: 4-{5-[2-(2-oxo-1,3-benzoxazol-3(2H)-yl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.36574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74217796
• LogD (pH = 7.4): 2.4285452
• Log P: 2.8633544
• 摩尔折射率: 109.4825 cm^3
• 极化性: 42.408936 Å^3
• 极化表面积: 85.25 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: 2.58
• LOG S: -3.47
• 极化表面积: 90.85 Å^2
• 可自由旋转的化学键: 4