N-[3-(2-ethoxyphenyl)propyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 787485
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)NCCCc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CCCNC(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O2/c1-3-25-14-9-5-4-7-12(14)8-6-10-21-16(24)13-11-15(17(18,19)20)22-23(13)2/h4-5,7,9,11H,3,6,8,10H2,1-2H3,(H,21,24)
• InChIKey: OEPCCHJAXKWUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethoxyphenyl)propyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(2-ethoxyphenyl)propyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: N-[3-(2-ethoxyphenyl)propyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.03567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3159616
• LogD (pH = 7.4): 3.3159618
• Log P: 3.3159618
• 摩尔折射率: 99.5961 cm^3
• 极化性: 32.361786 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.46
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8