{5-[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]pentyl}(methyl)amine dihydrochloride

• ChemBase编号: 261796
• 分子式: C16H24Cl2FN3
• 平均质量: 348.2862632
• 单一同位素质量: 347.13313136
• SMILES: n1(c(cc(n1)CCCCCNC)c1ccc(cc1)F)C.Cl.Cl
• Canonical SMILES: CNCCCCCc1cc(n(n1)C)c1ccc(cc1)F.Cl.Cl
• InChI: InChI=1S/C16H22FN3.2ClH/c1-18-11-5-3-4-6-15-12-16(20(2)19-15)13-7-9-14(17)10-8-13;;/h7-10,12,18H,3-6,11H2,1-2H3;2*1H
• InChIKey: IICMGEHNTNJCBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]pentyl}(methyl)amine dihydrochloride
• IUPAC传统名: {5-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]pentyl}(methyl)amine dihydrochloride
• 别名: {5-[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]pentyl}(methyl)amine dihydrochloride

登记号

• MDL号: MFCD12912991
• PubChem SID: 164317706
• PubChem CID: 45791898

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.0703348
• LogD (pH = 7.4): 0.2758005
• Log P: 3.1656663
• 摩尔折射率: 91.5737 cm^3
• 极化性: 31.993204 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.161

产品相关信息

• 纯度: 95%