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

• ChemBase编号: 827414
• 分子式: C11H15N5O2
• 平均质量: 249.2691
• 单一同位素质量: 249.12257475
• SMILES: n1([nH]c(=O)ccc1=O)Cc1nc(n[nH]1)CC(C)C
• Canonical SMILES: CC(Cc1nc([nH]n1)Cn1[nH]c(=O)ccc1=O)C
• InChI: InChI=1S/C11H15N5O2/c1-7(2)5-8-12-9(14-13-8)6-16-11(18)4-3-10(17)15-16/h3-4,7H,5-6H2,1-2H3,(H,15,17)(H,12,13,14)
• InChIKey: XCIOESYJEDFESG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.075134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.62945217
• LogD (pH = 7.4): 0.55028886
• Log P: 0.63100207
• 摩尔折射率: 66.7501 cm^3
• 极化性: 24.278877 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.11
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 4