methyl 3-(furan-3-amido)-1-(2-methylpropyl)-5-[(4,4,4-trifluorobutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 819516
• 分子式: C22H25F3N4O4
• 平均质量: 466.4535096
• 单一同位素质量: 466.18278996
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NC(CC(F)(F)F)C)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NC(CC(F)(F)F)C
• InChI: InChI=1S/C22H25F3N4O4/c1-12(2)10-29-18(21(31)32-4)17(28-20(30)14-5-6-33-11-14)16-7-15(9-26-19(16)29)27-13(3)8-22(23,24)25/h5-7,9,11-13,27H,8,10H2,1-4H3,(H,28,30)
• InChIKey: CZEMWGDAYPQFOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-3-amido)-1-(2-methylpropyl)-5-[(4,4,4-trifluorobutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-3-amido)-1-(2-methylpropyl)-5-[(4,4,4-trifluorobutan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(3-furoylamino)-1-isobutyl-5-[(3,3,3-trifluoro-1-methylpropyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.134516
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.4577913
• LogD (pH = 7.4): 4.467308
• Log P: 4.467439
• 摩尔折射率: 118.0453 cm^3
• 极化性: 43.022507 Å^3
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.48
• LOG S: -6.64
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 7