N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 486233
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)c1n[nH]c(c1)c1ccc(cc1)C)CO
• InChI: InChI=1S/C16H21N3O2S/c1-11-3-5-12(6-4-11)14-9-15(19-18-14)16(21)17-13(10-20)7-8-22-2/h3-6,9,13,20H,7-8,10H2,1-2H3,(H,17,21)(H,18,19)/t13-/m0/s1
• InChIKey: OQHXKQRHONZISV-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.094236
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.196036
• LogD (pH = 7.4): 2.187667
• Log P: 2.1961458
• 摩尔折射率: 91.2032 cm^3
• 极化性: 35.568825 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 1.51
• LOG S: -2.82
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7