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

• ChemBase编号: 419828
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1([nH]nc(c1)CCC)C(=O)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(CCCSc1ccc(cc1)C)C
• InChI: InChI=1S/C18H25N3OS/c1-4-6-15-13-17(20-19-15)18(22)21(3)11-5-12-23-16-9-7-14(2)8-10-16/h7-10,13H,4-6,11-12H2,1-3H3,(H,19,20)
• InChIKey: MGJQOANTDCMTJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.772986
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6712937
• LogD (pH = 7.4): 3.6696465
• Log P: 3.6714392
• 摩尔折射率: 99.1178 cm^3
• 极化性: 37.1882 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 8