5-(3-fluorophenoxymethyl)-N-methyl-N-[(1S)-1-phenylethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 562434
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(C(=O)N([C@H](c2ccccc2)C)C)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N([C@H](c1ccccc1)C)C
• InChI: InChI=1S/C20H20FN3O2/c1-14(15-7-4-3-5-8-15)24(2)20(25)19-12-17(22-23-19)13-26-18-10-6-9-16(21)11-18/h3-12,14H,13H2,1-2H3,(H,22,23)/t14-/m0/s1
• InChIKey: UCUJGZMPRSXIRV-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-N-methyl-N-[(1S)-1-phenylethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-fluorophenoxymethyl)-N-methyl-N-[(1S)-1-phenylethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-methyl-N-[(1S)-1-phenylethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.078637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7318132
• LogD (pH = 7.4): 3.7309387
• Log P: 3.7318256
• 摩尔折射率: 98.4463 cm^3
• 极化性: 36.86752 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: 2.13
• LOG S: -3.6
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6