[(4,5-dimethylfuran-2-yl)methyl]({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 579137
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: n1(c(c(cn1)C(NCc1oc(c(c1)C)C)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1oc(c(c1)C)C)C
• InChI: InChI=1S/C19H22FN3O/c1-12-8-18(24-15(12)4)10-21-13(2)19-11-22-23(14(19)3)17-7-5-6-16(20)9-17/h5-9,11,13,21H,10H2,1-4H3
• InChIKey: XVQUBSJMDAVQNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4,5-dimethylfuran-2-yl)methyl]({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(4,5-dimethylfuran-2-yl)methyl]({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-[(4,5-dimethyl-2-furyl)methyl]-1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8803664
• LogD (pH = 7.4): 3.512313
• Log P: 3.8739538
• 摩尔折射率: 94.647 cm^3
• 极化性: 35.84865 Å^3
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.29
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 5