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

• ChemBase编号: 630154
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@@H](NC(=O)c1n[nH]c(c1)COc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C20H21N3O3/c24-13-16(11-15-7-3-1-4-8-15)21-20(25)19-12-17(22-23-19)14-26-18-9-5-2-6-10-18/h1-10,12,16,24H,11,13-14H2,(H,21,25)(H,22,23)/t16-/m0/s1
• InChIKey: XFJLJCRSXGDMTF-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.107355
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6070929
• LogD (pH = 7.4): 2.5989697
• Log P: 2.607199
• 摩尔折射率: 99.6319 cm^3
• 极化性: 37.8266 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.48
• LOG S: -3.03
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 8