4-phenyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-pyrazol-5-amine

• ChemBase编号: 493410
• 分子式: C15H15F3N4O2
• 平均质量: 340.3004096
• 单一同位素质量: 340.1147104
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1n[nH]c(c1c1ccccc1)N)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N4O2/c16-15(17,18)10-8-22(6-7-24-10)14(23)12-11(13(19)21-20-12)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H3,19,20,21)
• InChIKey: WCHSQOQLHQHSBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-pyrazol-5-amine
• IUPAC传统名: 4-phenyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-2H-pyrazol-3-amine
• 别名: 4-phenyl-3-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 12.243233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.665181
• LogD (pH = 7.4): 1.6652192
• Log P: 1.6652259
• 摩尔折射率: 81.5299 cm^3
• 极化性: 30.54348 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.2
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 3