3-(4-hydroxyphenyl)-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 829452
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)c1cc(n[nH]1)c1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C22H21N5O2/c1-14(19-13-23-27(15(19)2)17-6-4-3-5-7-17)24-22(29)21-12-20(25-26-21)16-8-10-18(28)11-9-16/h3-14,28H,1-2H3,(H,24,29)(H,25,26)
• InChIKey: FNAMYQDFJIHKHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.145998
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.4274726
• LogD (pH = 7.4): 3.4200497
• Log P: 3.4276857
• 摩尔折射率: 112.8859 cm^3
• 极化性: 43.64982 Å^3
• 极化表面积: 95.83 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: 4
• 质子供体: 3
• Log P: 2.35
• LOG S: -3.45
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5