N-methyl-3-(5-methylthiophen-2-yl)-N-[2-(phenylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 489969
• 分子式: C18H19N3OS2
• 平均质量: 357.49296
• 单一同位素质量: 357.09695424
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N(CCSc1ccccc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(CCSc1ccccc1)C
• InChI: InChI=1S/C18H19N3OS2/c1-13-8-9-17(24-13)15-12-16(20-19-15)18(22)21(2)10-11-23-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,19,20)
• InChIKey: OXXYVBAXWAWQNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(5-methylthiophen-2-yl)-N-[2-(phenylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-5-(5-methylthiophen-2-yl)-N-[2-(phenylsulfanyl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: N-methyl-3-(5-methyl-2-thienyl)-N-[2-(phenylthio)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.968439
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1216116
• LogD (pH = 7.4): 4.1104717
• Log P: 4.1217604
• 摩尔折射率: 102.2562 cm^3
• 极化性: 39.51689 Å^3
• 极化表面积: 48.99 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: 3.02
• LOG S: -4.39
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6