4-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 722100
• 分子式: C14H12F6N4O2
• 平均质量: 382.2610992
• 单一同位素质量: 382.08644496
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Cc1nc2c(cnn2c(c1)C(F)(F)F)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H12F6N4O2/c1-7-4-9(13(15,16)17)24-11(22-7)8(5-21-24)12(25)23-2-3-26-10(6-23)14(18,19)20/h4-5,10H,2-3,6H2,1H3
• InChIKey: LXXCOMRVEXPMKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2-(trifluoromethyl)morpholine
• 别名: 5-methyl-7-(trifluoromethyl)-3-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6765445
• LogD (pH = 7.4): 1.6765476
• Log P: 1.6765476
• 摩尔折射率: 87.2829 cm^3
• 极化性: 27.327522 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: -0.64
• LOG S: -2.75
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3