2,4-difluoro-3-methoxy-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]benzamide

• ChemBase编号: 474608
• 分子式: C16H19F2N3O2
• 平均质量: 323.3377664
• 单一同位素质量: 323.1445333
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)CCC)C)c(c(c(cc1)F)OC)F
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1ccc(c(c1F)OC)F)C
• InChI: InChI=1S/C16H19F2N3O2/c1-4-5-10-8-11(20-19-10)9-21(2)16(22)12-6-7-13(17)15(23-3)14(12)18/h6-8H,4-5,9H2,1-3H3,(H,19,20)
• InChIKey: MLNJBNJXTJFXJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-difluoro-3-methoxy-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]benzamide
• IUPAC传统名: 2,4-difluoro-3-methoxy-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]benzamide
• 别名: 2,4-difluoro-3-methoxy-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.675611
• LogD (pH = 7.4): 2.6757505
• Log P: 2.6757522
• 摩尔折射率: 83.8783 cm^3
• 极化性: 30.656065 Å^3
• 极化表面积: 58.22 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: 2.19
• LOG S: -3.43
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6