1-ethyl-3-(2-methylpropyl)-N-[1-(thiophen-3-yl)propan-2-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 635556
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)NC(Cc1cscc1)C)CC(C)C
• InChI: InChI=1S/C17H25N3OS/c1-5-20-16(10-15(19-20)8-12(2)3)17(21)18-13(4)9-14-6-7-22-11-14/h6-7,10-13H,5,8-9H2,1-4H3,(H,18,21)
• InChIKey: QJPCWHZHPVNDQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylpropyl)-N-[1-(thiophen-3-yl)propan-2-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-(2-methylpropyl)-N-[1-(thiophen-3-yl)propan-2-yl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-[1-methyl-2-(3-thienyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.528738
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5257945
• LogD (pH = 7.4): 3.5258753
• Log P: 3.5258763
• 摩尔折射率: 102.8228 cm^3
• 极化性: 34.634937 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: 3.05
• LOG S: -4.13
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7