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

• ChemBase编号: 690010
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(CCSc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1cccn1C)CCSc1ccccc1
• InChI: InChI=1S/C19H22N4OS/c1-3-23(12-13-25-15-8-5-4-6-9-15)19(24)17-14-16(20-21-17)18-10-7-11-22(18)2/h4-11,14H,3,12-13H2,1-2H3,(H,20,21)
• InChIKey: ILHIRKDQEPDYPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.347746
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.27905
• LogD (pH = 7.4): 3.2743697
• Log P: 3.279121
• 摩尔折射率: 104.5916 cm^3
• 极化性: 40.406322 Å^3
• 极化表面积: 53.92 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: 2.4
• LOG S: -3.83
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 7