N-ethyl-3-(3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 602688
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)CC)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)c1c[nH]nc1c1cccc(c1)F)Cc1ccccc1OC
• InChI: InChI=1S/C20H20FN3O2/c1-3-24(13-15-7-4-5-10-18(15)26-2)20(25)17-12-22-23-19(17)14-8-6-9-16(21)11-14/h4-12H,3,13H2,1-2H3,(H,22,23)
• InChIKey: JHJOQPXNTJOFOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.529616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.674783
• LogD (pH = 7.4): 3.6744897
• Log P: 3.6748097
• 摩尔折射率: 99.4222 cm^3
• 极化性: 38.206913 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: 2.81
• LOG S: -4.18
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6