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

• ChemBase编号: 397697
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)C(CCSC)O)C)ccc1
• Canonical SMILES: CSCCC(C(=O)N(Cc1cccc(c1)n1nc(cc1C)C)C)O
• InChI: InChI=1S/C18H25N3O2S/c1-13-10-14(2)21(19-13)16-7-5-6-15(11-16)12-20(3)18(23)17(22)8-9-24-4/h5-7,10-11,17,22H,8-9,12H2,1-4H3
• InChIKey: GLACVRMSOWFWEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.144391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9599173
• LogD (pH = 7.4): 1.9612142
• Log P: 1.9612315
• 摩尔折射率: 100.2596 cm^3
• 极化性: 38.703167 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 2.59
• LOG S: -3.95
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7