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

• ChemBase编号: 618881
• 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(c2nccc(C#N)c2)CC1)Cc1ccccc1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C20H20N6O/c21-13-16-6-9-22-18(12-16)25-10-7-17(8-11-25)19-23-24-20(27)26(19)14-15-4-2-1-3-5-15/h1-6,9,12,17H,7-8,10-11,14H2,(H,24,27)
• InChIKey: KAKPTHVIKYDWES-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.9987206
• LogD (pH = 7.4): 2.9985962
• Log P: 2.998918
• 摩尔折射率: 102.7779 cm^3
• 极化性: 38.343987 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: 0.81
• LOG S: -2.79
• 极化表面积: 90.6 Å^2
• 可自由旋转的化学键: 4