7-methyl-6-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one

• ChemBase编号: 509067
• 分子式: C13H13F3N4O3
• 平均质量: 330.2625296
• 单一同位素质量: 330.09397496
• SMILES: c1(c(n2c(cc(=O)[nH]2)nc1)C)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1cnc2n(c1C)[nH]c(=O)c2)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H13F3N4O3/c1-7-8(5-17-10-4-11(21)18-20(7)10)12(22)19-2-3-23-9(6-19)13(14,15)16/h4-5,9H,2-3,6H2,1H3,(H,18,21)
• InChIKey: IUCBDTBEFJDLTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-6-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one
• IUPAC传统名: 7-methyl-6-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one
• 别名: 7-methyl-6-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 7.034285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37488812
• LogD (pH = 7.4): -0.7830632
• Log P: -0.3637536
• 摩尔折射率: 83.6806 cm^3
• 极化性: 26.62319 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.76
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2