3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]propanamide

• ChemBase编号: 729735
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N[C@@H](C(F)(F)F)c1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(F)(F)F)c1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H18F3N3O/c1-10-13(11(2)22-21-10)8-9-14(23)20-15(16(17,18)19)12-6-4-3-5-7-12/h3-7,15H,8-9H2,1-2H3,(H,20,23)(H,21,22)/t15-/m1/s1
• InChIKey: SPWKOZZEJUUIBM-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]propanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.457243
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.843279
• LogD (pH = 7.4): 2.8433485
• Log P: 2.846748
• 摩尔折射率: 81.847 cm^3
• 极化性: 29.929054 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 3.15
• LOG S: -4.26
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6