3-(4-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 635815
• 分子式: C18H16FN3O2
• 平均质量: 325.3369432
• 单一同位素质量: 325.12265499
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCC(c1ccccc1)O
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C18H16FN3O2/c19-14-8-6-12(7-9-14)15-10-16(22-21-15)18(24)20-11-17(23)13-4-2-1-3-5-13/h1-10,17,23H,11H2,(H,20,24)(H,21,22)
• InChIKey: NXSPBLOCCMXVMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.43069
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5415926
• LogD (pH = 7.4): 2.5377338
• Log P: 2.5416632
• 摩尔折射率: 89.1537 cm^3
• 极化性: 34.465332 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.44
• LOG S: -2.8
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5