2-{6-[(2-hydroxyethyl)amino]pyridazin-3-yl}-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 761529
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(c1c(c2nnc(NCCO)cc2)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: OCCNc1ccc(nn1)c1ccccc1C(=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C19H26N4O2/c1-13(2)23(14(3)4)19(25)16-8-6-5-7-15(16)17-9-10-18(22-21-17)20-11-12-24/h5-10,13-14,24H,11-12H2,1-4H3,(H,20,22)
• InChIKey: HBHPUNOSMRNLGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[(2-hydroxyethyl)amino]pyridazin-3-yl}-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-{6-[(2-hydroxyethyl)amino]pyridazin-3-yl}-N,N-diisopropylbenzamide
• 别名: 2-{6-[(2-hydroxyethyl)amino]pyridazin-3-yl}-N,N-diisopropylbenzamide

理论计算性质

JChem

• Acid pKa: 15.582287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0257833
• LogD (pH = 7.4): 2.030708
• Log P: 2.0307713
• 摩尔折射率: 102.5348 cm^3
• 极化性: 38.820507 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.4
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7