2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)acetamide

• ChemBase编号: 657401
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCSCc1c(C)cccc1)N
• Canonical SMILES: Cc1ccccc1CSCCNC(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C17H24N4OS/c1-11-6-4-5-7-14(11)10-23-9-8-19-17(22)16(18)15-12(2)20-21-13(15)3/h4-7,16H,8-10,18H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: WFHWCAMYHXWYDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[(2-methylbenzyl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.797023
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.093569435
• LogD (pH = 7.4): 1.474325
• Log P: 1.7672884
• 摩尔折射率: 97.3377 cm^3
• 极化性: 37.01762 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: 1.61
• LOG S: -3.0
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 7