N-ethyl-1-methyl-N-(2-methylprop-2-en-1-yl)-3-(thiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 734073
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1cc(nn1C)c1cccs1)CC(=C)C
• InChI: InChI=1S/C15H19N3OS/c1-5-18(10-11(2)3)15(19)13-9-12(16-17(13)4)14-7-6-8-20-14/h6-9H,2,5,10H2,1,3-4H3
• InChIKey: ZDJZXQKXTJSTKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-methyl-N-(2-methylprop-2-en-1-yl)-3-(thiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-2-methyl-N-(2-methylprop-2-en-1-yl)-5-(thiophen-2-yl)pyrazole-3-carboxamide
• 别名: N-ethyl-1-methyl-N-(2-methylprop-2-en-1-yl)-3-(2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.760739
• LogD (pH = 7.4): 2.7607422
• Log P: 2.7607422
• 摩尔折射率: 93.5581 cm^3
• 极化性: 32.160427 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.79
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5