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

• ChemBase编号: 500729
• 分子式: C13H23N3O2S
• 平均质量: 285.40562
• 单一同位素质量: 285.15109799
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)c1cc(nn1C)C(C)C)CO
• InChI: InChI=1S/C13H23N3O2S/c1-9(2)11-7-12(16(3)15-11)13(18)14-10(8-17)5-6-19-4/h7,9-10,17H,5-6,8H2,1-4H3,(H,14,18)/t10-/m0/s1
• InChIKey: GHSAJIWVCGSWRT-JTQLQIEISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.407835
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1481408
• LogD (pH = 7.4): 1.148216
• Log P: 1.1482171
• 摩尔折射率: 90.4067 cm^3
• 极化性: 30.090977 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 0.66
• LOG S: -1.84
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7