N-methyl-N-(propan-2-yl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 824743
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: c1(C(=O)N(C(C)C)C)n[nH]c(c1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(N(C(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C16H18F3N3O2/c1-10(2)22(3)15(23)14-8-12(20-21-14)9-24-13-6-4-5-11(7-13)16(17,18)19/h4-8,10H,9H2,1-3H3,(H,20,21)
• InChIKey: ONXANNRAZRDSPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(propan-2-yl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-isopropyl-N-methyl-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• 别名: N-isopropyl-N-methyl-5-{[3-(trifluoromethyl)phenoxy]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.084706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0992947
• LogD (pH = 7.4): 3.0984323
• Log P: 3.099307
• 摩尔折射率: 84.3396 cm^3
• 极化性: 30.61623 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: 3.0
• LOG S: -5.44
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4