2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanamide

• ChemBase编号: 695398
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O/c1-12(2)16-22-9-10-24(16)13(3)17(25)23-8-7-14-5-4-6-15(11-14)18(19,20)21/h4-6,9-13H,7-8H2,1-3H3,(H,23,25)
• InChIKey: WUSAHXNWALILFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.841349
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8488019
• LogD (pH = 7.4): 3.6668768
• Log P: 3.7995026
• 摩尔折射率: 90.1903 cm^3
• 极化性: 33.63731 Å^3
• 极化表面积: 46.92 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: 2.71
• LOG S: -4.09
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7