2-[2-(benzenesulfonyl)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 697607
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(CCn1c(=O)cc(cn1)N1CCN(CCC1)C)c1ccccc1
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H24N4O3S/c1-20-8-5-9-21(11-10-20)16-14-18(23)22(19-15-16)12-13-26(24,25)17-6-3-2-4-7-17/h2-4,6-7,14-15H,5,8-13H2,1H3
• InChIKey: SXFQRCLWNQJEFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(benzenesulfonyl)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(benzenesulfonyl)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• 别名: 5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(phenylsulfonyl)ethyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 18.806917
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8261611
• LogD (pH = 7.4): -1.1766318
• Log P: 0.30362436
• 摩尔折射率: 103.0633 cm^3
• 极化性: 39.482414 Å^3
• 极化表面积: 73.29 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: 5
• 质子供体: 0
• Log P: -0.29
• LOG S: -3.01
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5