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

• ChemBase编号: 570484
• 分子式: C16H22N4OS2
• 平均质量: 350.50208
• 单一同位素质量: 350.12350334
• SMILES: c1(Sc2c(NC(=O)[C@@H](N)CCSC)cccc2)c([nH]nc1C)C
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C)N
• InChI: InChI=1S/C16H22N4OS2/c1-10-15(11(2)20-19-10)23-14-7-5-4-6-13(14)18-16(21)12(17)8-9-22-3/h4-7,12H,8-9,17H2,1-3H3,(H,18,21)(H,19,20)/t12-/m0/s1
• InChIKey: MAFRJFFYLAHYDX-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-4-(methylsulfanyl)butanamide
• IUPAC传统名: (2S)-2-amino-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-4-(methylsulfanyl)butanamide
• 别名: (2S)-2-amino-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-4-(methylthio)butanamide

理论计算性质

JChem

• Acid pKa: 12.355466
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.24209818
• LogD (pH = 7.4): 1.4221486
• Log P: 2.330884
• 摩尔折射率: 101.976 cm^3
• 极化性: 38.289425 Å^3
• 极化表面积: 83.8 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: 1.65
• LOG S: -3.17
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 7