4-chloro-N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 463715
• 分子式: C15H24ClN3OS
• 平均质量: 329.88856
• 单一同位素质量: 329.13286108
• SMILES: c1(C(=O)N(C2CCCCC2)CCSCC)c(cn(n1)C)Cl
• Canonical SMILES: CCSCCN(C(=O)c1nn(cc1Cl)C)C1CCCCC1
• InChI: InChI=1S/C15H24ClN3OS/c1-3-21-10-9-19(12-7-5-4-6-8-12)15(20)14-13(16)11-18(2)17-14/h11-12H,3-10H2,1-2H3
• InChIKey: UOSHFVODHRPNBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-1-methylpyrazole-3-carboxamide
• 别名: 4-chloro-N-cyclohexyl-N-[2-(ethylthio)ethyl]-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5336628
• LogD (pH = 7.4): 3.533663
• Log P: 3.533663
• 摩尔折射率: 101.2039 cm^3
• 极化性: 34.42178 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.09
• LOG S: -4.24
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6