[3-(4-fluorophenoxy)propyl](methyl)[(3-methyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase编号: 845027
• 分子式: C15H20FN3O
• 平均质量: 277.3372032
• 单一同位素质量: 277.1590405
• SMILES: c1([nH]nc(c1)C)CN(CCCOc1ccc(F)cc1)C
• Canonical SMILES: CN(Cc1[nH]nc(c1)C)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C15H20FN3O/c1-12-10-14(18-17-12)11-19(2)8-3-9-20-15-6-4-13(16)5-7-15/h4-7,10H,3,8-9,11H2,1-2H3,(H,17,18)
• InChIKey: KVSHWKDBANVMNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(4-fluorophenoxy)propyl](methyl)[(3-methyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC传统名: [3-(4-fluorophenoxy)propyl](methyl)[(5-methyl-2H-pyrazol-3-yl)methyl]amine
• 别名: 3-(4-fluorophenoxy)-N-methyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]propan-1-amine

理论计算性质

JChem

• Acid pKa: 14.609426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1333232
• LogD (pH = 7.4): 1.5910772
• Log P: 2.1169093
• 摩尔折射率: 78.3911 cm^3
• 极化性: 29.556787 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -2.81
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7