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

• ChemBase编号: 561511
• 分子式: C18H23F2N3O2
• 平均质量: 351.3909264
• 单一同位素质量: 351.17583343
• SMILES: n1(c(c(cn1)C(NC(=O)COCCCC)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CCCCOCC(=O)NC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C18H23F2N3O2/c1-4-5-8-25-11-18(24)22-12(2)15-10-21-23(13(15)3)17-7-6-14(19)9-16(17)20/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,22,24)
• InChIKey: USFMPYGTGULPCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.361411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0549083
• LogD (pH = 7.4): 3.0549917
• Log P: 3.054997
• 摩尔折射率: 92.6652 cm^3
• 极化性: 35.172657 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.66
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8