2-{[6-(5-methyl-1H-indol-3-yl)pyridazin-3-yl]amino}ethan-1-ol

• ChemBase编号: 791927
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c1(c2c([nH]c1)ccc(c2)C)c1nnc(NCCO)cc1
• Canonical SMILES: OCCNc1ccc(nn1)c1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C15H16N4O/c1-10-2-3-13-11(8-10)12(9-17-13)14-4-5-15(19-18-14)16-6-7-20/h2-5,8-9,17,20H,6-7H2,1H3,(H,16,19)
• InChIKey: GFOQRFKHDMJLBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(5-methyl-1H-indol-3-yl)pyridazin-3-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[6-(5-methyl-1H-indol-3-yl)pyridazin-3-yl]amino}ethanol
• 别名: 2-{[6-(5-methyl-1H-indol-3-yl)pyridazin-3-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 14.847387
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.793234
• LogD (pH = 7.4): 1.7981333
• Log P: 1.7981962
• 摩尔折射率: 81.4559 cm^3
• 极化性: 31.95432 Å^3
• 极化表面积: 73.83 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: 3
• Log P: 2.26
• LOG S: -3.09
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4