N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-propoxypropanamide

• ChemBase编号: 846520
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: n1(ncc(c1)CN(C(=O)C(OCCC)C)C)c1ccc(cc1)F
• Canonical SMILES: CCCOC(C(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C)C
• InChI: InChI=1S/C17H22FN3O2/c1-4-9-23-13(2)17(22)20(3)11-14-10-19-21(12-14)16-7-5-15(18)6-8-16/h5-8,10,12-13H,4,9,11H2,1-3H3
• InChIKey: CZSNBLGBBHVVAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-propoxypropanamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-2-propoxypropanamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-propoxypropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.643999
• LogD (pH = 7.4): 2.64403
• Log P: 2.6440303
• 摩尔折射率: 87.6699 cm^3
• 极化性: 33.696278 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.25
• LOG S: -3.45
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7