3-(2-fluorophenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-phenyl-N-(propan-2-yl)propanamide

• ChemBase编号: 569746
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: C(=O)(N(Cc1cn(nc1)C)C(C)C)CC(c1c(F)cccc1)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)CC(c1ccccc1F)c1ccccc1)C(C)C
• InChI: InChI=1S/C23H26FN3O/c1-17(2)27(16-18-14-25-26(3)15-18)23(28)13-21(19-9-5-4-6-10-19)20-11-7-8-12-22(20)24/h4-12,14-15,17,21H,13,16H2,1-3H3
• InChIKey: WCEPCTHBOMZXIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.185133
• LogD (pH = 7.4): 4.1852126
• Log P: 4.1852136
• 摩尔折射率: 121.1256 cm^3
• 极化性: 41.826305 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.6
• LOG S: -5.39
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6