N-tert-butyl-2-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]benzene-1-sulfonamide

• ChemBase编号: 696855
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: S(=O)(=O)(c1c(c2nnc(N3CCN(CC3)C)cc2)cccc1)NC(C)(C)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(nn1)c1ccccc1S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C19H27N5O2S/c1-19(2,3)22-27(25,26)17-8-6-5-7-15(17)16-9-10-18(21-20-16)24-13-11-23(4)12-14-24/h5-10,22H,11-14H2,1-4H3
• InChIKey: FDZRNCDMPKFQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]benzene-1-sulfonamide
• IUPAC传统名: N-tert-butyl-2-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]benzenesulfonamide
• 别名: N-(tert-butyl)-2-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.719259
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.39955035
• LogD (pH = 7.4): 1.9657332
• Log P: 2.2421665
• 摩尔折射率: 110.181 cm^3
• 极化性: 43.280296 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.44
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4