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

• ChemBase编号: 629831
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1c([nH]nc1C)C1CCN(Cc2oc(cc2)c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCC(CC1)c1[nH]nc(n1)C
• InChI: InChI=1S/C20H21N5O/c1-14-22-20(24-23-14)15-8-10-25(11-9-15)13-17-6-7-19(26-17)18-5-3-2-4-16(18)12-21/h2-7,15H,8-11,13H2,1H3,(H,22,23,24)
• InChIKey: CTZZVDHULVXCJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.031082 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
• Acid pKa: 10.647243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.012758984
• LogD (pH = 7.4): 1.7882942
• Log P: 2.94939
• 摩尔折射率: 101.4497 cm^3

Provided by Chembridge

• 极化表面积: 81.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.59