3-ethyl-N,4-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 445461
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1([nH]nc(c1C)CC)C(=O)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N(CCCSc1ccc(cc1)C)C
• InChI: InChI=1S/C18H25N3OS/c1-5-16-14(3)17(20-19-16)18(22)21(4)11-6-12-23-15-9-7-13(2)8-10-15/h7-10H,5-6,11-12H2,1-4H3,(H,19,20)
• InChIKey: KUYKLUZZQWFMNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727617
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7401774
• LogD (pH = 7.4): 3.7402706
• Log P: 3.7402918
• 摩尔折射率: 99.558 cm^3
• 极化性: 37.11084 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 3.06
• LOG S: -4.23
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7