2-(furan-2-yl)-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidine

• ChemBase编号: 337949
• 分子式: C17H15F3N4O2
• 平均质量: 364.3218096
• 单一同位素质量: 364.1147104
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)N1C(c2occc2)CCC1
• Canonical SMILES: Cc1cc(n2c(n1)c(cn2)C(=O)N1CCCC1c1ccco1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N4O2/c1-10-8-14(17(18,19)20)24-15(22-10)11(9-21-24)16(25)23-6-2-4-12(23)13-5-3-7-26-13/h3,5,7-9,12H,2,4,6H2,1H3
• InChIKey: QUUXASPISIHYTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidine
• IUPAC传统名: 2-(furan-2-yl)-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidine
• 别名: 3-{[2-(2-furyl)pyrrolidin-1-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): 2.130466
• LogD (pH = 7.4): 2.130469
• Log P: 2.130469
• 摩尔折射率: 97.3028 cm^3
• 极化性: 31.371407 Å^3
• 极化表面积: 63.64 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: -0.03
• LOG S: -3.14
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 3