N-[3-(cyclohexylsulfanyl)propyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 697368
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: c1(n(nc(c1)C)C)C(=O)NCCCSC1CCCCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NCCCSC1CCCCC1)C
• InChI: InChI=1S/C15H25N3OS/c1-12-11-14(18(2)17-12)15(19)16-9-6-10-20-13-7-4-3-5-8-13/h11,13H,3-10H2,1-2H3,(H,16,19)
• InChIKey: MQCQAAUOIXIPOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexylsulfanyl)propyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(cyclohexylsulfanyl)propyl]-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-[3-(cyclohexylthio)propyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.458975
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1266193
• LogD (pH = 7.4): 2.1267428
• Log P: 2.1267445
• 摩尔折射率: 96.3554 cm^3
• 极化性: 32.407867 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.28
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6