N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-fluorophenyl)-N-methyl-3-phenylpropanamide

• ChemBase编号: 699634
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)CC(c1c(F)cccc1)c1ccccc1)C
• Canonical SMILES: O=C(N(CCc1c(C)[nH]nc1C)C)CC(c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C23H26FN3O/c1-16-19(17(2)26-25-16)13-14-27(3)23(28)15-21(18-9-5-4-6-10-18)20-11-7-8-12-22(20)24/h4-12,21H,13-15H2,1-3H3,(H,25,26)
• InChIKey: OLLDMGWNHIRHIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-fluorophenyl)-N-methyl-3-phenylpropanamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-fluorophenyl)-N-methyl-3-phenylpropanamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-fluorophenyl)-N-methyl-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9043543
• LogD (pH = 7.4): 3.907704
• Log P: 3.907747
• 摩尔折射率: 111.2384 cm^3
• 极化性: 41.74962 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.28
• LOG S: -5.95
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7