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

• ChemBase编号: 350609
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(n(nc(n1)C(C)C)c1c(cncc1)C)c1cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)c1nc(nn1c1ccncc1C)C(C)C
• InChI: InChI=1S/C18H18N6O/c1-10(2)16-22-17(14-7-13(8-19)18(25)21-12(14)4)24(23-16)15-5-6-20-9-11(15)3/h5-7,9-10H,1-4H3,(H,21,25)
• InChIKey: BAOWCBMYBDTAKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-[3-isopropyl-1-(3-methylpyridin-4-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: 7.200245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5946896
• LogD (pH = 7.4): 1.88428
• Log P: 1.8424058
• 摩尔折射率: 97.0181 cm^3
• 极化性: 35.637978 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: 1.52
• LOG S: -3.2
• 极化表面积: 100.25 Å^2
• 可自由旋转的化学键: 3