2-methyl-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 711536
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: C(=O)(NC(Cn1nccc1)c1ccccc1)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: O=C(c1cccs1)NC(C(=O)NC(c1ccccc1)Cn1cccn1)(C)C
• InChI: InChI=1S/C20H22N4O2S/c1-20(2,23-18(25)17-10-6-13-27-17)19(26)22-16(14-24-12-7-11-21-24)15-8-4-3-5-9-15/h3-13,16H,14H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: QDPSFIMKSQSVQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: 2-methyl-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(1,1-dimethyl-2-oxo-2-{[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]amino}ethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.733142
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8703806
• LogD (pH = 7.4): 2.8705082
• Log P: 2.8705115
• 摩尔折射率: 116.2089 cm^3
• 极化性: 40.094433 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.2
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7