N-[1-(2,5-difluorophenyl)cyclopropyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 326624
• 分子式: C16H17F2N3O
• 平均质量: 305.3224864
• 单一同位素质量: 305.13396862
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)CCc2cn(nc2)C)CC1
• Canonical SMILES: O=C(NC1(CC1)c1cc(F)ccc1F)CCc1cnn(c1)C
• InChI: InChI=1S/C16H17F2N3O/c1-21-10-11(9-19-21)2-5-15(22)20-16(6-7-16)13-8-12(17)3-4-14(13)18/h3-4,8-10H,2,5-7H2,1H3,(H,20,22)
• InChIKey: PPMFPNYWMQCNIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.198443
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2992632
• LogD (pH = 7.4): 2.299359
• Log P: 2.2993665
• 摩尔折射率: 89.7351 cm^3
• 极化性: 29.418005 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.13
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5