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

• ChemBase编号: 391232
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(n(nc(n1)CC(C)C)c1cc2c(OCO2)cc1)Cn1[nH]c(=O)ccc1=O
• Canonical SMILES: CC(Cc1nn(c(n1)Cn1[nH]c(=O)ccc1=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H19N5O4/c1-11(2)7-15-19-16(9-22-18(25)6-5-17(24)21-22)23(20-15)12-3-4-13-14(8-12)27-10-26-13/h3-6,8,11H,7,9-10H2,1-2H3,(H,21,24)
• InChIKey: GUITUNXZKZDUEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2H-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{[2-(2H-1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl}-2H-pyridazine-3,6-dione
• 别名: 1-{[1-(1,3-benzodioxol-5-yl)-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: 10.067285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0051374
• LogD (pH = 7.4): 2.0044093
• Log P: 2.0052636
• 摩尔折射率: 97.1913 cm^3
• 极化性: 36.9847 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.34
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 5