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

• ChemBase编号: 636720
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N[C@@H](Cc1ccccc1)COC
• Canonical SMILES: COC[C@@H](NC(=O)c1[nH]nc(c1)c1ccccc1O)Cc1ccccc1
• InChI: InChI=1S/C20H21N3O3/c1-26-13-15(11-14-7-3-2-4-8-14)21-20(25)18-12-17(22-23-18)16-9-5-6-10-19(16)24/h2-10,12,15,24H,11,13H2,1H3,(H,21,25)(H,22,23)/t15-/m0/s1
• InChIKey: WRGLFYGDJVQVDU-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813993
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.026966
• LogD (pH = 7.4): 3.0109174
• Log P: 3.0271835
• 摩尔折射率: 100.4244 cm^3
• 极化性: 39.186825 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.47
• LOG S: -2.44
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7