3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}propanamide

• ChemBase编号: 449587
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: n1[nH]c(c(c1CCC(=O)NCC(c1ccc(C(F)(F)F)cc1)O)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCC(c1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/C17H20F3N3O2/c1-10-11(2)22-23-14(10)7-8-16(25)21-9-15(24)12-3-5-13(6-4-12)17(18,19)20/h3-6,15,24H,7-9H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: JILPBIIUVGZMDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.680164
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3351266
• LogD (pH = 7.4): 2.3353624
• Log P: 2.3353655
• 摩尔折射率: 88.6888 cm^3
• 极化性: 32.422474 Å^3
• 极化表面积: 78.01 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: 3
• Log P: 1.91
• LOG S: -3.42
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7