1-[3-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase编号: 368441
• 分子式: C19H28FN5O
• 平均质量: 361.4569232
• 单一同位素质量: 361.22778876
• SMILES: n1c(nn(c1CCN1CCN(CC1)C)CC(O)CC)c1ccc(cc1)F
• Canonical SMILES: CCC(Cn1nc(nc1CCN1CCN(CC1)C)c1ccc(cc1)F)O
• InChI: InChI=1S/C19H28FN5O/c1-3-17(26)14-25-18(8-9-24-12-10-23(2)11-13-24)21-19(22-25)15-4-6-16(20)7-5-15/h4-7,17,26H,3,8-14H2,1-2H3
• InChIKey: JVMKAYJEIYLDNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC传统名: 1-[3-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]butan-2-ol
• 别名: 1-{3-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3061329
• LogD (pH = 7.4): 1.4837891
• Log P: 2.5037138
• 摩尔折射率: 123.6173 cm^3
• 极化性: 39.21964 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.728258

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.36
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7