N-[2-(ethylsulfanyl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 513410
• 分子式: C12H21N3OS
• 平均质量: 255.37964
• 单一同位素质量: 255.14053331
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCSCC
• Canonical SMILES: CCSCCNC(=O)c1cc(nn1C)CCC
• InChI: InChI=1S/C12H21N3OS/c1-4-6-10-9-11(15(3)14-10)12(16)13-7-8-17-5-2/h9H,4-8H2,1-3H3,(H,13,16)
• InChIKey: FKYIGYBUAMFCKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(ethylsulfanyl)ethyl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[2-(ethylthio)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.433519
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7172043
• LogD (pH = 7.4): 1.717296
• Log P: 1.7172972
• 摩尔折射率: 84.5571 cm^3
• 极化性: 27.6143 Å^3
• 极化表面积: 46.92 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: 1.53
• LOG S: -2.37
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7