1-ethyl-5-methyl-N-[2-(propan-2-ylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 541340
• 分子式: C12H21N3OS
• 平均质量: 255.37964
• 单一同位素质量: 255.14053331
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCCSC(C)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCCSC(C)C
• InChI: InChI=1S/C12H21N3OS/c1-5-15-10(4)11(8-14-15)12(16)13-6-7-17-9(2)3/h8-9H,5-7H2,1-4H3,(H,13,16)
• InChIKey: FVKRURSHSQQSLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-methyl-N-[2-(propan-2-ylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[2-(isopropylsulfanyl)ethyl]-5-methylpyrazole-4-carboxamide
• 别名: 1-ethyl-N-[2-(isopropylthio)ethyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7603035
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.389943
• LogD (pH = 7.4): 1.389987
• Log P: 1.3899877
• 摩尔折射率: 85.2265 cm^3
• 极化性: 27.615688 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: 1.96
• LOG S: -2.74
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6