N-ethyl-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-amine

• ChemBase编号: 624569
• 分子式: C13H14FN3O
• 平均质量: 247.2681632
• 单一同位素质量: 247.1120903
• SMILES: n1nc(NCC)ccc1c1cc(c(cc1)OC)F
• Canonical SMILES: CCNc1ccc(nn1)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C13H14FN3O/c1-3-15-13-7-5-11(16-17-13)9-4-6-12(18-2)10(14)8-9/h4-8H,3H2,1-2H3,(H,15,17)
• InChIKey: FPMBWHNBAUUEAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-amine
• IUPAC传统名: N-ethyl-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-amine
• 别名: N-ethyl-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 19.764105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2094653
• LogD (pH = 7.4): 2.2178454
• Log P: 2.2179534
• 摩尔折射率: 70.4641 cm^3
• 极化性: 26.478395 Å^3
• 极化表面积: 47.04 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: 2.24
• LOG S: -2.92
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 4