N-cyclopropyl-2-(2,4-difluorophenoxy)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 762221
• 分子式: C16H17F2N3O2
• 平均质量: 321.3218864
• 单一同位素质量: 321.12888324
• SMILES: c1(cn(nc1)C)CN(C1CC1)C(=O)COc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C16H17F2N3O2/c1-20-8-11(7-19-20)9-21(13-3-4-13)16(22)10-23-15-5-2-12(17)6-14(15)18/h2,5-8,13H,3-4,9-10H2,1H3
• InChIKey: BUDDALDFANSFNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.506083
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8371886
• LogD (pH = 7.4): 1.837268
• Log P: 1.837269
• 摩尔折射率: 91.3814 cm^3
• 极化性: 30.151505 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.33
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6