2-{6-[(2-hydroxyethyl)(methyl)amino]pyridazin-3-yl}benzoic acid

• ChemBase编号: 617677
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: n1nc(c2c(C(=O)O)cccc2)ccc1N(CCO)C
• Canonical SMILES: OCCN(c1ccc(nn1)c1ccccc1C(=O)O)C
• InChI: InChI=1S/C14H15N3O3/c1-17(8-9-18)13-7-6-12(15-16-13)10-4-2-3-5-11(10)14(19)20/h2-7,18H,8-9H2,1H3,(H,19,20)
• InChIKey: CFGUADRGMQUOKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[(2-hydroxyethyl)(methyl)amino]pyridazin-3-yl}benzoic acid
• IUPAC传统名: 2-{6-[(2-hydroxyethyl)(methyl)amino]pyridazin-3-yl}benzoic acid
• 别名: 2-{6-[(2-hydroxyethyl)(methyl)amino]pyridazin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.0202928
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.64225006
• LogD (pH = 7.4): -1.9317427
• Log P: 0.7835773
• 摩尔折射率: 76.8192 cm^3
• 极化性: 29.104914 Å^3
• 极化表面积: 86.55 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: 2
• Log P: 0.46
• LOG S: -1.59
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5