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

• ChemBase编号: 476660
• 分子式: C18H22F2N4O2
• 平均质量: 364.3896864
• 单一同位素质量: 364.1710824
• SMILES: n1(c(c(cn1)C(NC(=O)CCCNC(=O)C)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccc(cc1F)F)C)CCCNC(=O)C
• InChI: InChI=1S/C18H22F2N4O2/c1-11(23-18(26)5-4-8-21-13(3)25)15-10-22-24(12(15)2)17-7-6-14(19)9-16(17)20/h6-7,9-11H,4-5,8H2,1-3H3,(H,21,25)(H,23,26)
• InChIKey: RFAYMTYQRDNMTF-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}-4-acetamidobutanamide
• IUPAC传统名: N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}-4-acetamidobutanamide
• 别名: 4-(acetylamino)-N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}butanamide

理论计算性质

JChem

• Acid pKa: 14.107984
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3255215
• LogD (pH = 7.4): 1.3256091
• Log P: 1.3256103
• 摩尔折射率: 94.5961 cm^3
• 极化性: 35.72073 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.88
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7