N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 584228
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N[C@H]([C@H](c1ccccc1)O)CO
• Canonical SMILES: OC[C@@H]([C@H](c1ccccc1)O)NC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C19H19N3O4/c23-11-17(18(25)13-4-2-1-3-5-13)20-19(26)16-10-15(21-22-16)12-6-8-14(24)9-7-12/h1-10,17-18,23-25H,11H2,(H,20,26)(H,21,22)/t17-,18-/m0/s1
• InChIKey: DLRULJBDTOJXPQ-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1S,2S)-2-hydroxy-1-(hydroxymethyl)-2-phenylethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.145866
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 1.464942
• LogD (pH = 7.4): 1.4574238
• Log P: 1.465061
• 摩尔折射率: 96.8807 cm^3
• 极化性: 37.878777 Å^3
• 极化表面积: 118.47 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: 5
• 质子供体: 5
• Log P: 0.82
• LOG S: -1.9
• 极化表面积: 118.47 Å^2
• 可自由旋转的化学键: 6