N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(2,4-difluorophenoxy)acetamide

• ChemBase编号: 331291
• 分子式: C15H16ClF2N3O2
• 平均质量: 343.7562464
• 单一同位素质量: 343.08991089
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)COc1c(cc(cc1)F)F
• Canonical SMILES: O=C(COc1ccc(cc1F)F)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C15H16ClF2N3O2/c1-9-15(16)10(2)21(20-9)6-5-19-14(22)8-23-13-4-3-11(17)7-12(13)18/h3-4,7H,5-6,8H2,1-2H3,(H,19,22)
• InChIKey: MFFRMEFQLZVAIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(2,4-difluorophenoxy)acetamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-(2,4-difluorophenoxy)acetamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(2,4-difluorophenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.824562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.159719
• LogD (pH = 7.4): 2.1602442
• Log P: 2.1602523
• 摩尔折射率: 93.2959 cm^3
• 极化性: 30.94958 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 3.31
• LOG S: -4.53
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6