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

• ChemBase编号: 261299
• 分子式: C14H22Cl2FN3O
• 平均质量: 338.2483832
• 单一同位素质量: 337.11239592
• SMILES: n1(c(cc(n1)CCCNC)c1ccc(cc1)F)C.Cl.Cl.O
• Canonical SMILES: CNCCCc1nn(c(c1)c1ccc(cc1)F)C.O.Cl.Cl
• InChI: InChI=1S/C14H18FN3.2ClH.H2O/c1-16-9-3-4-13-10-14(18(2)17-13)11-5-7-12(15)8-6-11;;;/h5-8,10,16H,3-4,9H2,1-2H3;2*1H;1H2
• InChIKey: RMFAEWPPXCSOSB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12912847
• PubChem SID: 164317209
• PubChem CID: 45791763

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): -0.94922936
• LogD (pH = 7.4): -0.35192385
• Log P: 2.276529
• 摩尔折射率: 82.3717 cm^3
• 极化性: 28.303452 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2

分子性质

理化性质

• 熔点: 114 - 116°C
• 疏水性(logP): 2.103

产品相关信息

• 纯度: 95%