1-(difluoromethyl)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 745478
• 分子式: C17H21F2N3O2
• 平均质量: 337.3643464
• 单一同位素质量: 337.16018337
• SMILES: c1(n(ncc1)C(F)F)C(=O)N(Cc1c(OCC(C)C)cccc1)C
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)c1ccnn1C(F)F)C)C
• InChI: InChI=1S/C17H21F2N3O2/c1-12(2)11-24-15-7-5-4-6-13(15)10-21(3)16(23)14-8-9-20-22(14)17(18)19/h4-9,12,17H,10-11H2,1-3H3
• InChIKey: SZWOWBYMDSOMNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-(difluoromethyl)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}pyrazole-3-carboxamide
• 别名: 1-(difluoromethyl)-N-(2-isobutoxybenzyl)-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3569593
• LogD (pH = 7.4): 3.3569627
• Log P: 3.3569627
• 摩尔折射率: 98.5396 cm^3
• 极化性: 32.621998 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6