2-(5-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 468526
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(oc(cc1)CN1CC(c2nnc[nH]2)CCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C19H19N5O/c20-10-14-4-1-2-6-17(14)18-8-7-16(25-18)12-24-9-3-5-15(11-24)19-21-13-22-23-19/h1-2,4,6-8,13,15H,3,5,9,11-12H2,(H,21,22,23)
• InChIKey: VWNLRVYZTGFNNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-furyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 8.412661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.207121
• LogD (pH = 7.4): 0.45335174
• Log P: 1.4631325
• 摩尔折射率: 96.9808 cm^3
• 极化性: 37.27821 Å^3
• 极化表面积: 81.74 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: 1.72
• LOG S: -2.36
• 极化表面积: 81.74 Å^2
• 可自由旋转的化学键: 4