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

• ChemBase编号: 427120
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: C(=O)(C(c1ccccc1)(C)C)NC(CCn1nccc1)C
• Canonical SMILES: CC(NC(=O)C(c1ccccc1)(C)C)CCn1cccn1
• InChI: InChI=1S/C17H23N3O/c1-14(10-13-20-12-7-11-18-20)19-16(21)17(2,3)15-8-5-4-6-9-15/h4-9,11-12,14H,10,13H2,1-3H3,(H,19,21)
• InChIKey: AREHILCVTNRDRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-phenyl-N-[4-(1H-pyrazol-1-yl)butan-2-yl]propanamide
• IUPAC传统名: 2-methyl-2-phenyl-N-[4-(pyrazol-1-yl)butan-2-yl]propanamide
• 别名: 2-methyl-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.574492
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8327076
• LogD (pH = 7.4): 2.832842
• Log P: 2.8328438
• 摩尔折射率: 95.4366 cm^3
• 极化性: 32.672527 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.04
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6