2-methyl-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 697737
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: C(=O)(NC(C(=O)NC(CCn1nccc1)C)(C)C)c1sccc1
• Canonical SMILES: CC(NC(=O)C(NC(=O)c1cccs1)(C)C)CCn1cccn1
• InChI: InChI=1S/C16H22N4O2S/c1-12(7-10-20-9-5-8-17-20)18-15(22)16(2,3)19-14(21)13-6-4-11-23-13/h4-6,8-9,11-12H,7,10H2,1-3H3,(H,18,22)(H,19,21)
• InChIKey: CCRUHGXIGLAGDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: 2-methyl-N-[4-(pyrazol-1-yl)butan-2-yl]-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(1,1-dimethyl-2-{[1-methyl-3-(1H-pyrazol-1-yl)propyl]amino}-2-oxoethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.203733
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.56267
• LogD (pH = 7.4): 1.5628043
• Log P: 1.5628061
• 摩尔折射率: 101.2103 cm^3
• 极化性: 34.21589 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: 1.52
• LOG S: -2.94
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7