4-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 472584
• 分子式: C10H10F3N7O2
• 平均质量: 317.2273096
• 单一同位素质量: 317.08480726
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C10H10F3N7O2/c11-10(12,13)7-4-19(1-2-22-7)9(21)6-3-14-16-8(6)20-5-15-17-18-20/h3,5,7H,1-2,4H2,(H,14,16)
• InChIKey: JEUHVIZRTKTRGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.970989
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0036500776
• LogD (pH = 7.4): 0.0036655872
• Log P: 0.003666957
• 摩尔折射率: 70.0604 cm^3
• 极化性: 23.707804 Å^3
• 极化表面积: 101.82 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: 6
• 质子供体: 1
• Log P: -1.61
• LOG S: -1.45
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 3