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

• ChemBase编号: 581310
• 分子式: C17H21F2N3O2
• 平均质量: 337.3643464
• 单一同位素质量: 337.16018337
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)c1cc(nn1C)CC(C)C)F
• InChI: InChI=1S/C17H21F2N3O2/c1-10(2)7-11-8-14(22(3)21-11)17(23)20-9-12-13(18)5-6-15(24-4)16(12)19/h5-6,8,10H,7,9H2,1-4H3,(H,20,23)
• InChIKey: ZRWKZVUMMXDQOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.332418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8110356
• LogD (pH = 7.4): 2.8111212
• Log P: 2.811123
• 摩尔折射率: 98.6906 cm^3
• 极化性: 32.40786 Å^3
• 极化表面积: 56.15 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: 2.65
• LOG S: -3.92
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6