[(3-fluorophenyl)(1-methyl-1H-pyrazol-4-yl)methyl](methyl)amine

• ChemBase编号: 267903
• 分子式: C12H14FN3
• 平均质量: 219.2580632
• 单一同位素质量: 219.11717568
• SMILES: c1(cn(nc1)C)C(c1cc(F)ccc1)NC
• Canonical SMILES: CNC(c1cnn(c1)C)c1cccc(c1)F
• InChI: InChI=1S/C12H14FN3/c1-14-12(10-7-15-16(2)8-10)9-4-3-5-11(13)6-9/h3-8,12,14H,1-2H3
• InChIKey: YNGHYNNGDWYZCK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12182634
• PubChem SID: 164323813
• PubChem CID: 43485934

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.75788206
• LogD (pH = 7.4): 0.9635806
• Log P: 1.8863969
• 摩尔折射率: 72.7086 cm^3
• 极化性: 23.343645 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.116

产品相关信息

• 纯度: 95%