2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 652796
• 分子式: C17H16N6O4
• 平均质量: 368.34674
• 单一同位素质量: 368.12330302
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2c(OCCO2)cc1)c1nn(c(=O)cc1)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1ccc(=O)n(n1)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H16N6O4/c1-22-16(25)5-3-11(20-22)17-19-15(9-14(18)24)21-23(17)10-2-4-12-13(8-10)27-7-6-26-12/h2-5,8H,6-7,9H2,1H3,(H2,18,24)
• InChIKey: GXRCHSZVICDNEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.177541
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.45811373
• LogD (pH = 7.4): 0.4581138
• Log P: 0.45811382
• 摩尔折射率: 96.3612 cm^3
• 极化性: 35.9757 Å^3
• 极化表面积: 124.93 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: 7
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.73
• 极化表面积: 127.15 Å^2
• 可自由旋转的化学键: 4