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

• ChemBase编号: 767494
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C19H18FN3O2/c1-25-17-8-3-2-5-13(17)9-10-21-19(24)16-12-22-23-18(16)14-6-4-7-15(20)11-14/h2-8,11-12H,9-10H2,1H3,(H,21,24)(H,22,23)
• InChIKey: SHPCIMZIZNKSRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.694361
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3829362
• LogD (pH = 7.4): 3.3808033
• Log P: 3.3829868
• 摩尔折射率: 94.5319 cm^3
• 极化性: 36.36819 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.94
• LOG S: -4.18
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6