N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-ethylbutanamide

• ChemBase编号: 425057
• 分子式: C18H23F2N3O
• 平均质量: 335.3915264
• 单一同位素质量: 335.18091881
• SMILES: n1(c(c(cn1)C(NC(=O)C(CC)CC)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CCC(C(=O)NC(c1cnn(c1C)c1ccc(cc1F)F)C)CC
• InChI: InChI=1S/C18H23F2N3O/c1-5-13(6-2)18(24)22-11(3)15-10-21-23(12(15)4)17-8-7-14(19)9-16(17)20/h7-11,13H,5-6H2,1-4H3,(H,22,24)
• InChIKey: OGMHQVXHEBBPOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-ethylbutanamide
• IUPAC传统名: N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}-2-ethylbutanamide
• 别名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-ethylbutanamide

理论计算性质

JChem

• Acid pKa: 14.163306
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0377903
• LogD (pH = 7.4): 4.037878
• Log P: 4.037879
• 摩尔折射率: 90.7416 cm^3
• 极化性: 34.446136 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.96
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6