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

• ChemBase编号: 482887
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1c(c(OC)ccc1)OCC
• Canonical SMILES: CCOc1c(cccc1OC)CNC(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C20H20FN3O3/c1-3-27-19-14(7-5-9-17(19)26-2)11-22-20(25)16-12-23-24-18(16)13-6-4-8-15(21)10-13/h4-10,12H,3,11H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: HVLXOWACEBXNDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.667791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.29341
• LogD (pH = 7.4): 3.2911415
• Log P: 3.2934623
• 摩尔折射率: 100.9887 cm^3
• 极化性: 38.89304 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.76
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7