3-(2-butoxy-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyridazine

• ChemBase编号: 640910
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: n1nc(c2c(cc(cc2)F)OCCCC)ccc1N1CCN(CC1)C
• Canonical SMILES: CCCCOc1cc(F)ccc1c1ccc(nn1)N1CCN(CC1)C
• InChI: InChI=1S/C19H25FN4O/c1-3-4-13-25-18-14-15(20)5-6-16(18)17-7-8-19(22-21-17)24-11-9-23(2)10-12-24/h5-8,14H,3-4,9-13H2,1-2H3
• InChIKey: ZNESSLAPIJLPHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-butoxy-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyridazine
• IUPAC传统名: 3-(2-butoxy-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyridazine
• 别名: 3-(2-butoxy-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8159422
• LogD (pH = 7.4): 3.3884933
• Log P: 3.6674297
• 摩尔折射率: 99.874 cm^3
• 极化性: 38.32893 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.19
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6