2,3-difluoro-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]benzamide

• ChemBase编号: 438227
• 分子式: C15H17F2N3O
• 平均质量: 293.3117864
• 单一同位素质量: 293.13396862
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)CCC)C)c(c(F)ccc1)F
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1cccc(c1F)F)C
• InChI: InChI=1S/C15H17F2N3O/c1-3-5-10-8-11(19-18-10)9-20(2)15(21)12-6-4-7-13(16)14(12)17/h4,6-8H,3,5,9H2,1-2H3,(H,18,19)
• InChIKey: MOVUMQDBYHCPOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-difluoro-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]benzamide
• IUPAC传统名: 2,3-difluoro-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]benzamide
• 别名: 2,3-difluoro-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.399925
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8332822
• LogD (pH = 7.4): 2.8334217
• Log P: 2.8334236
• 摩尔折射率: 77.4151 cm^3
• 极化性: 28.099525 Å^3
• 极化表面积: 48.99 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: 1.63
• LOG S: -2.73
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5