N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 463190
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1[nH]cc(c1)CCCC(=O)N[C@H]([C@H](c1ccccc1)O)CO
• Canonical SMILES: OC[C@@H]([C@H](c1ccccc1)O)NC(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C16H21N3O3/c20-11-14(16(22)13-6-2-1-3-7-13)19-15(21)8-4-5-12-9-17-18-10-12/h1-3,6-7,9-10,14,16,20,22H,4-5,8,11H2,(H,17,18)(H,19,21)/t14-,16-/m0/s1
• InChIKey: MJZUUOWNJUYFOH-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.07533
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.68470836
• LogD (pH = 7.4): 0.68484944
• Log P: 0.6848521
• 摩尔折射率: 83.5115 cm^3
• 极化性: 32.076008 Å^3
• 极化表面积: 98.24 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: 4
• Log P: 0.79
• LOG S: -2.09
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 8