2-{methyl[6-(4-methylthiophen-3-yl)pyridazin-3-yl]amino}ethan-1-ol

• ChemBase编号: 817224
• 分子式: C12H15N3OS
• 平均质量: 249.332
• 单一同位素质量: 249.09358312
• SMILES: c1(c(csc1)C)c1nnc(N(CCO)C)cc1
• Canonical SMILES: CN(c1ccc(nn1)c1cscc1C)CCO
• InChI: InChI=1S/C12H15N3OS/c1-9-7-17-8-10(9)11-3-4-12(14-13-11)15(2)5-6-16/h3-4,7-8,16H,5-6H2,1-2H3
• InChIKey: OYQVDTIOEVHVMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[6-(4-methylthiophen-3-yl)pyridazin-3-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{methyl[6-(4-methylthiophen-3-yl)pyridazin-3-yl]amino}ethanol
• 别名: 2-{methyl[6-(4-methyl-3-thienyl)pyridazin-3-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.577092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.111298
• LogD (pH = 7.4): 2.1150932
• Log P: 2.1151419
• 摩尔折射率: 71.71 cm^3
• 极化性: 27.187998 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.37
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4