3-(3-fluorophenyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 668872
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C20H20FN3O2/c1-24(11-10-18(25)14-6-3-2-4-7-14)20(26)17-13-22-23-19(17)15-8-5-9-16(21)12-15/h2-9,12-13,18,25H,10-11H2,1H3,(H,22,23)
• InChIKey: YPYJGINLKDBKCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.577135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9052713
• LogD (pH = 7.4): 2.905011
• Log P: 2.9052978
• 摩尔折射率: 99.0383 cm^3
• 极化性: 38.149063 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 1.91
• LOG S: -3.41
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6