3-[5-(1-benzofuran-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

• ChemBase编号: 596209
• 分子式: C22H18N4O
• 平均质量: 354.40452
• 单一同位素质量: 354.14806122
• SMILES: c12c(n[nH]c1CCN(C2)Cc1oc2c(c1)cccc2)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C22H18N4O/c23-12-15-4-3-6-17(10-15)22-19-14-26(9-8-20(19)24-25-22)13-18-11-16-5-1-2-7-21(16)27-18/h1-7,10-11H,8-9,13-14H2,(H,24,25)
• InChIKey: FFQUOLZMQMHHJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-benzofuran-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• IUPAC传统名: 3-[5-(1-benzofuran-2-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• 别名: 3-[5-(1-benzofuran-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.35674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1347274
• LogD (pH = 7.4): 2.9031045
• Log P: 3.6427844
• 摩尔折射率: 105.4026 cm^3
• 极化性: 42.040478 Å^3
• 极化表面积: 68.85 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: 4.09
• LOG S: -4.54
• 极化表面积: 68.85 Å^2
• 可自由旋转的化学键: 3