2,6-difluoro-3-methoxy-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 391147
• 分子式: C20H19F2N3O2
• 平均质量: 371.3805664
• 单一同位素质量: 371.1445333
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)c1c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)C(=O)Nc1cc(nn1Cc1cccc(c1)C)C)F
• InChI: InChI=1S/C20H19F2N3O2/c1-12-5-4-6-14(9-12)11-25-17(10-13(2)24-25)23-20(26)18-15(21)7-8-16(27-3)19(18)22/h4-10H,11H2,1-3H3,(H,23,26)
• InChIKey: QSVJZZXJTVYVAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-3-methoxy-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 2,6-difluoro-3-methoxy-N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}benzamide
• 别名: 2,6-difluoro-3-methoxy-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]benzamide

理论计算性质

JChem

• Acid pKa: 10.56789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0787315
• LogD (pH = 7.4): 4.078992
• Log P: 4.079279
• 摩尔折射率: 110.8895 cm^3
• 极化性: 36.526245 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.56
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5