N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 770434
• 分子式: C15H17F2N3O2
• 平均质量: 309.3111864
• 单一同位素质量: 309.12888324
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCc1c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)c1[nH]nc(c1C)CC)F
• InChI: InChI=1S/C15H17F2N3O2/c1-4-11-8(2)14(20-19-11)15(21)18-7-9-10(16)5-6-12(22-3)13(9)17/h5-6H,4,7H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: DRCCSVQVIMIEQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-ethyl-4-methyl-2H-pyrazole-3-carboxamide
• 别名: N-(2,6-difluoro-3-methoxybenzyl)-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.782092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4691632
• LogD (pH = 7.4): 2.4692614
• Log P: 2.4692805
• 摩尔折射率: 79.3662 cm^3
• 极化性: 28.76827 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.05
• LOG S: -3.21
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5