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

• ChemBase编号: 543470
• 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)C1CN(c2c(C#N)ccc(n2)C)CCC1)c1ccccc1
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H20N6O/c1-14-9-10-15(12-21)18(22-14)25-11-5-6-16(13-25)19-23-24-20(27)26(19)17-7-3-2-4-8-17/h2-4,7-10,16H,5-6,11,13H2,1H3,(H,24,27)
• InChIKey: MNTNDUPOODMRPP-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 9.629813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2148457
• LogD (pH = 7.4): 3.217261
• Log P: 3.219681
• 摩尔折射率: 102.3804 cm^3
• 极化性: 38.255814 Å^3
• 极化表面积: 84.62 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: 1
• Log P: 1.56
• LOG S: -3.42
• 极化表面积: 90.6 Å^2
• 可自由旋转的化学键: 3