1-(2-methoxyphenyl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 674310
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n1(ncc(c1)C(=O)NCCSc1ncccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCSc1ccccn1
• InChI: InChI=1S/C18H18N4O2S/c1-24-16-7-3-2-6-15(16)22-13-14(12-21-22)18(23)20-10-11-25-17-8-4-5-9-19-17/h2-9,12-13H,10-11H2,1H3,(H,20,23)
• InChIKey: JZUDZTPTCLGCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-[2-(2-pyridinylthio)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.300118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5191708
• LogD (pH = 7.4): 2.5227015
• Log P: 2.522747
• 摩尔折射率: 100.0657 cm^3
• 极化性: 38.20274 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.37
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7