(2S,4R)-4-amino-N-ethyl-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 860259
• 分子式: C16H19F3N6O2
• 平均质量: 384.3562696
• 单一同位素质量: 384.15215854
• SMILES: n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)N1[C@H](C(=O)NCC)C[C@H](C1)N)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1nn2c(c1)nc(cc2C(F)(F)F)C)N
• InChI: InChI=1S/C16H19F3N6O2/c1-3-21-14(26)11-5-9(20)7-24(11)15(27)10-6-13-22-8(2)4-12(16(17,18)19)25(13)23-10/h4,6,9,11H,3,5,7,20H2,1-2H3,(H,21,26)/t9-,11+/m1/s1
• InChIKey: XOEJTUVDYPSKKV-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-{[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.366726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0589006
• LogD (pH = 7.4): -1.8568127
• Log P: -0.119265795
• 摩尔折射率: 100.5299 cm^3
• 极化性: 33.219807 Å^3
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.09
• LOG S: -1.53
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 3