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

• ChemBase编号: 341275
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1nc(c2cnc(OCc3ccccc3)cc2)ccc1N(CCO)C
• Canonical SMILES: OCCN(c1ccc(nn1)c1ccc(nc1)OCc1ccccc1)C
• InChI: InChI=1S/C19H20N4O2/c1-23(11-12-24)18-9-8-17(21-22-18)16-7-10-19(20-13-16)25-14-15-5-3-2-4-6-15/h2-10,13,24H,11-12,14H2,1H3
• InChIKey: IHPFDWROBWMXHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.577092
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7606702
• LogD (pH = 7.4): 2.7648125
• Log P: 2.7648654
• 摩尔折射率: 98.7954 cm^3
• 极化性: 37.997417 Å^3
• 极化表面积: 71.37 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: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.62
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 7