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

• ChemBase编号: 340245
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(C(=O)N(CC(c2cc(O)ccc2)O)CC)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)c1c[nH]nc1c1cccc(c1)F)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C20H20FN3O3/c1-2-24(12-18(26)13-5-4-8-16(25)10-13)20(27)17-11-22-23-19(17)14-6-3-7-15(21)9-14/h3-11,18,25-26H,2,12H2,1H3,(H,22,23)
• InChIKey: JSEHUFFQKJZUGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.333889
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8984947
• LogD (pH = 7.4): 2.8935797
• Log P: 2.8985806
• 摩尔折射率: 100.9024 cm^3
• 极化性: 38.763103 Å^3
• 极化表面积: 89.45 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: 4
• 质子供体: 3
• Log P: 1.59
• LOG S: -2.67
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 6