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

• ChemBase编号: 512546
• 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(cc1)CC)C)C)c1cc(F)ccc1
• Canonical SMILES: CCc1ccc(o1)CNC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C19H22FN3O/c1-4-17-8-9-18(24-17)11-21-13(2)19-12-22-23(14(19)3)16-7-5-6-15(20)10-16/h5-10,12-13,21H,4,11H2,1-3H3
• InChIKey: BUVDNAZOIFECRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylfuran-2-yl)methyl]({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(5-ethylfuran-2-yl)methyl]({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-[(5-ethyl-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): 1.9076463
• LogD (pH = 7.4): 3.5322812
• Log P: 3.883055
• 摩尔折射率: 94.1298 cm^3
• 极化性: 35.926506 Å^3
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.19
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 5