6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 322447
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(n(nc(n1)CC(C)C)c1cc2c(OCCO2)cc1)C1=NNC(=O)CC1
• Canonical SMILES: CC(Cc1nn(c(n1)C1=NNC(=O)CC1)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H21N5O3/c1-11(2)9-16-19-18(13-4-6-17(24)21-20-13)23(22-16)12-3-5-14-15(10-12)26-8-7-25-14/h3,5,10-11H,4,6-9H2,1-2H3,(H,21,24)
• InChIKey: GTVHOYDNFZVVGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isobutyl-1H-1,2,4-triazol-5-yl]-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.692927
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1706328
• LogD (pH = 7.4): 2.170619
• Log P: 2.1706393
• 摩尔折射率: 96.0047 cm^3
• 极化性: 36.71211 Å^3
• 极化表面积: 90.63 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: 6
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.52
• 极化表面积: 90.63 Å^2
• 可自由旋转的化学键: 4