N-[(4-fluorophenyl)methyl]-3-(2-hydroxyphenyl)-N-(3-hydroxypropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 791114
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(Cc1ccc(F)cc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1[nH]nc(c1)c1ccccc1O)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H20FN3O3/c21-15-8-6-14(7-9-15)13-24(10-3-11-25)20(27)18-12-17(22-23-18)16-4-1-2-5-19(16)26/h1-2,4-9,12,25-26H,3,10-11,13H2,(H,22,23)
• InChIKey: VNVIEVGWSMRKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-(2-hydroxyphenyl)-N-(3-hydroxypropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-5-(2-hydroxyphenyl)-N-(3-hydroxypropyl)-2H-pyrazole-3-carboxamide
• 别名: N-(4-fluorobenzyl)-3-(2-hydroxyphenyl)-N-(3-hydroxypropyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.801606
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4617434
• LogD (pH = 7.4): 2.445241
• Log P: 2.4619665
• 摩尔折射率: 101.2265 cm^3
• 极化性: 38.76852 Å^3
• 极化表面积: 89.45 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: 3
• Log P: 0.62
• LOG S: -1.84
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 7