1-{[1-(3-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 594861
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(n(nc(n1)c1ccccc1)c1c(cncc1)C)Cn1[nH]c(=O)ccc1=O
• Canonical SMILES: Cc1cnccc1n1nc(nc1Cn1[nH]c(=O)ccc1=O)c1ccccc1
• InChI: InChI=1S/C19H16N6O2/c1-13-11-20-10-9-15(13)25-16(12-24-18(27)8-7-17(26)22-24)21-19(23-25)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,22,26)
• InChIKey: SXUIKVIXOOAMQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{[2-(3-methylpyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl}-2H-pyridazine-3,6-dione
• 别名: 1-{[1-(3-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.369795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0595529
• LogD (pH = 7.4): 1.6276877
• Log P: 2.0504043
• 摩尔折射率: 111.3189 cm^3
• 极化性: 38.31383 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.16
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 4