4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 600600
• 分子式: C14H15F3N4O2
• 平均质量: 328.2897096
• 单一同位素质量: 328.1147104
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N4O2/c1-20-4-2-3-11(20)9-7-10(19-18-9)13(22)21-5-6-23-12(8-21)14(15,16)17/h2-4,7,12H,5-6,8H2,1H3,(H,18,19)
• InChIKey: MJUDNOFTQIZLCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-2-(trifluoromethyl)morpholine
• 别名: 4-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• Acid pKa: 9.343447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5483519
• LogD (pH = 7.4): 1.543625
• Log P: 1.5484232
• 摩尔折射率: 76.9867 cm^3
• 极化性: 28.917034 Å^3
• 极化表面积: 63.15 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: 1
• Log P: -0.05
• LOG S: -2.86
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 3