3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

• ChemBase编号: 348065
• 分子式: C18H18F3N5O
• 平均质量: 377.3636296
• 单一同位素质量: 377.14634488
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)N1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cnn2c1nc(C)cc2C(F)(F)F
• InChI: InChI=1S/C18H18F3N5O/c1-3-13-14-5-4-6-24(14)7-8-25(13)17(27)12-10-22-26-15(18(19,20)21)9-11(2)23-16(12)26/h4-6,9-10,13H,3,7-8H2,1-2H3
• InChIKey: QDDTYRZSNMPVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 3-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
• 别名: 3-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5957885
• LogD (pH = 7.4): 2.5957916
• Log P: 2.5957918
• 摩尔折射率: 104.2075 cm^3
• 极化性: 33.94553 Å^3
• 极化表面积: 55.43 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: 0
• Log P: 1.39
• LOG S: -3.14
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 3