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

• ChemBase编号: 653139
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1(c(nn(c1=O)C)C1CCN(c2c(C#N)cccn2)CC1)c1ccccc1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H20N6O/c1-24-20(27)26(17-7-3-2-4-8-17)19(23-24)15-9-12-25(13-10-15)18-16(14-21)6-5-11-22-18/h2-8,11,15H,9-10,12-13H2,1H3
• InChIKey: OEZQACLNRZQPQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.15515
• LogD (pH = 7.4): 3.1560678
• Log P: 3.1560795
• 摩尔折射率: 102.8396 cm^3
• 极化性: 38.331657 Å^3
• 极化表面积: 75.83 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: 0
• Log P: 0.83
• LOG S: -2.8
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 3