2-(5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}furan-2-yl)benzonitrile

• ChemBase编号: 786627
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1oc(cc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C18H16N4O/c19-9-13-3-1-2-4-16(13)18-6-5-15(23-18)12-22-8-7-17-14(11-22)10-20-21-17/h1-6,10H,7-8,11-12H2,(H,20,21)
• InChIKey: CFPREXTYNUDWLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.783985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.671542
• LogD (pH = 7.4): 2.2303245
• Log P: 2.4965808
• 摩尔折射率: 88.7587 cm^3
• 极化性: 34.47109 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: 1.92
• LOG S: -2.32
• 极化表面积: 68.85 Å^2
• 可自由旋转的化学键: 3