2-hydroxy-N-methyl-4-(methylsulfanyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide

• ChemBase编号: 669377
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: n1c(cc([nH]1)CN(C(=O)C(CCSC)O)C)c1ccccc1
• Canonical SMILES: CSCCC(C(=O)N(Cc1[nH]nc(c1)c1ccccc1)C)O
• InChI: InChI=1S/C16H21N3O2S/c1-19(16(21)15(20)8-9-22-2)11-13-10-14(18-17-13)12-6-4-3-5-7-12/h3-7,10,15,20H,8-9,11H2,1-2H3,(H,17,18)
• InChIKey: FKBZQAZLPXBDJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-4-(methylsulfanyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide
• IUPAC传统名: 2-hydroxy-N-methyl-4-(methylsulfanyl)-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]butanamide
• 别名: 2-hydroxy-N-methyl-4-(methylthio)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.099869
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8016129
• LogD (pH = 7.4): 1.8017398
• Log P: 1.8017423
• 摩尔折射率: 90.4858 cm^3
• 极化性: 35.860275 Å^3
• 极化表面积: 69.22 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: 1.78
• LOG S: -3.05
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7