N-cyclopropyl-6-(2-fluoro-5-methoxyphenyl)pyridazin-3-amine

• ChemBase编号: 661410
• 分子式: C14H14FN3O
• 平均质量: 259.2788632
• 单一同位素质量: 259.1120903
• SMILES: c1(c2nnc(NC3CC3)cc2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1ccc(nn1)NC1CC1)F
• InChI: InChI=1S/C14H14FN3O/c1-19-10-4-5-12(15)11(8-10)13-6-7-14(18-17-13)16-9-2-3-9/h4-9H,2-3H2,1H3,(H,16,18)
• InChIKey: UNYXXHUKCSCOMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-(2-fluoro-5-methoxyphenyl)pyridazin-3-amine
• IUPAC传统名: N-cyclopropyl-6-(2-fluoro-5-methoxyphenyl)pyridazin-3-amine
• 别名: N-cyclopropyl-6-(2-fluoro-5-methoxyphenyl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 18.177801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3236234
• LogD (pH = 7.4): 2.326671
• Log P: 2.32671
• 摩尔折射率: 72.9267 cm^3
• 极化性: 27.599857 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: 2.63
• LOG S: -3.34
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 4