3-methyl-N-[(1R,3S)-3-[(2,2,2-trifluoroethyl)carbamoyl]cyclopentyl]-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 322361
• 分子式: C15H17F3N6O2
• 平均质量: 370.3296896
• 单一同位素质量: 370.13650847
• SMILES: n1nc2c(n1C)ncc(C(=O)N[C@H]1C[C@@H](C(=O)NCC(F)(F)F)CC1)c2
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)NC(=O)c1cnc2c(c1)nnn2C)NCC(F)(F)F
• InChI: InChI=1S/C15H17F3N6O2/c1-24-12-11(22-23-24)5-9(6-19-12)14(26)21-10-3-2-8(4-10)13(25)20-7-15(16,17)18/h5-6,8,10H,2-4,7H2,1H3,(H,20,25)(H,21,26)/t8-,10+/m0/s1
• InChIKey: GVYMUECZFGIYGA-WCBMZHEXSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(1R,3S)-3-[(2,2,2-trifluoroethyl)carbamoyl]cyclopentyl]-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 3-methyl-N-[(1R,3S)-3-[(2,2,2-trifluoroethyl)carbamoyl]cyclopentyl]-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• 别名: 3-methyl-N-((1R*,3S*)-3-{[(2,2,2-trifluoroethyl)amino]carbonyl}cyclopentyl)-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.659139
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.59831274
• LogD (pH = 7.4): 0.5962281
• Log P: 0.5983403
• 摩尔折射率: 95.867 cm^3
• 极化性: 31.547281 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.13
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 4