N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 653542
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N[C@@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@@H](NC(=O)c1[nH]nc(c1)c1ccccc1O)Cc1ccccc1
• InChI: InChI=1S/C19H19N3O3/c23-12-14(10-13-6-2-1-3-7-13)20-19(25)17-11-16(21-22-17)15-8-4-5-9-18(15)24/h1-9,11,14,23-24H,10,12H2,(H,20,25)(H,21,22)/t14-/m0/s1
• InChIKey: HZBKDUCSVQMSRG-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1S)-1-benzyl-2-hydroxyethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.813996
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.3838396
• LogD (pH = 7.4): 2.3677912
• Log P: 2.384057
• 摩尔折射率: 95.6732 cm^3
• 极化性: 37.270397 Å^3
• 极化表面积: 98.24 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: 4
• Log P: 0.78
• LOG S: -1.75
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 6