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

• ChemBase编号: 437356
• 分子式: C16H19F3N4O
• 平均质量: 340.3434696
• 单一同位素质量: 340.15109591
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCc1cc(C(F)(F)F)ccc1)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N4O/c1-9-13(10(2)23-22-9)14(20)15(24)21-7-6-11-4-3-5-12(8-11)16(17,18)19/h3-5,8,14H,6-7,20H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: QFPUGXPZIUYRNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.4388139
• Log P: 1.7317855
• 摩尔折射率: 85.8501 cm^3
• 极化性: 31.440216 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.61974
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.12907985

Provided by Chembridge

• Log P: 1.74
• LOG S: -3.17
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 3