4-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 432313
• 分子式: C13H12ClF3N4O2
• 平均质量: 348.7081896
• 单一同位素质量: 348.06008798
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H12ClF3N4O2/c1-7-4-18-11-9(14)10(19-21(11)5-7)12(22)20-2-3-23-8(6-20)13(15,16)17/h4-5,8H,2-3,6H2,1H3
• InChIKey: WVKWLVPHWPAWGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2-(trifluoromethyl)morpholine
• 别名: 3-chloro-6-methyl-2-{[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): 2.2506442
• LogD (pH = 7.4): 2.2506442
• Log P: 2.2506442
• 摩尔折射率: 86.3142 cm^3
• 极化性: 27.780666 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 0.31
• LOG S: -3.32
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2