6-[4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 833733
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc(C#N)ccc2)CC1)Cc1ccccc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C20H20N6O/c21-13-17-7-4-8-18(22-17)25-11-9-16(10-12-25)19-23-24-20(27)26(19)14-15-5-2-1-3-6-15/h1-8,16H,9-12,14H2,(H,24,27)
• InChIKey: VLIHAFJPJUMKSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile
• 别名: 6-[4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-1-piperidinyl]-2-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 10.499121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.384456
• LogD (pH = 7.4): 3.384445
• Log P: 3.3847685
• 摩尔折射率: 102.4059 cm^3
• 极化性: 38.35 Å^3
• 极化表面积: 84.62 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: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.88
• 极化表面积: 90.6 Å^2
• 可自由旋转的化学键: 4