6-methyl-2-oxo-5-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 686237
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c1(n(nc(n1)C(C)C)c1ncccc1)c1cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)c1nc(nn1c1ccccn1)C(C)C
• InChI: InChI=1S/C17H16N6O/c1-10(2)15-21-16(23(22-15)14-6-4-5-7-19-14)13-8-12(9-18)17(24)20-11(13)3/h4-8,10H,1-3H3,(H,20,24)
• InChIKey: GPYPDZNTIHZSJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-5-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 7.427547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7133322
• LogD (pH = 7.4): 2.4643042
• Log P: 2.7180195
• 摩尔折射率: 92.2904 cm^3
• 极化性: 33.220303 Å^3
• 极化表面积: 96.49 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.67
• 极化表面积: 100.25 Å^2
• 可自由旋转的化学键: 3