2-({6-[2-(hydroxymethyl)phenyl]pyridazin-3-yl}(methyl)amino)ethan-1-ol

• ChemBase编号: 559286
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: n1nc(c2c(CO)cccc2)ccc1N(CCO)C
• Canonical SMILES: OCCN(c1ccc(nn1)c1ccccc1CO)C
• InChI: InChI=1S/C14H17N3O2/c1-17(8-9-18)14-7-6-13(15-16-14)12-5-3-2-4-11(12)10-19/h2-7,18-19H,8-10H2,1H3
• InChIKey: PEUKHNZIGZUVCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[2-(hydroxymethyl)phenyl]pyridazin-3-yl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({6-[2-(hydroxymethyl)phenyl]pyridazin-3-yl}(methyl)amino)ethanol
• 别名: 2-[{6-[2-(hydroxymethyl)phenyl]pyridazin-3-yl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 14.962436
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0490986
• LogD (pH = 7.4): 1.0538676
• Log P: 1.0539287
• 摩尔折射率: 76.3789 cm^3
• 极化性: 29.231638 Å^3
• 极化表面积: 69.48 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: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -1.31
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5