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

• ChemBase编号: 746697
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(c([nH]nc1C)C)CC(=O)NCCCSc1ccc(cc1)C
• Canonical SMILES: O=C(Cc1c(C)n[nH]c1C)NCCCSc1ccc(cc1)C
• InChI: InChI=1S/C17H23N3OS/c1-12-5-7-15(8-6-12)22-10-4-9-18-17(21)11-16-13(2)19-20-14(16)3/h5-8H,4,9-11H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: FPWPLGRBPWEPRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.99933
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5593054
• LogD (pH = 7.4): 2.5623453
• Log P: 2.5623841
• 摩尔折射率: 94.3168 cm^3
• 极化性: 35.474876 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.94
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7