methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(4,4,4-trifluorobutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 398392
• 分子式: C24H27F3N4O4
• 平均质量: 492.4907896
• 单一同位素质量: 492.19844002
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CC(F)(F)F)C)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1ccc(cc1)OC)ncc(c2)NC(CC(F)(F)F)C
• InChI: InChI=1S/C24H27F3N4O4/c1-14(12-24(25,26)27)29-17-11-19-20(30-15(2)32)21(23(33)35-4)31(22(19)28-13-17)10-9-16-5-7-18(34-3)8-6-16/h5-8,11,13-14,29H,9-10,12H2,1-4H3,(H,30,32)
• InChIKey: CVNDOIHKBQRBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(4,4,4-trifluorobutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(4,4,4-trifluorobutan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-1-[2-(4-methoxyphenyl)ethyl]-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: 11.467034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1282887
• LogD (pH = 7.4): 4.137844
• Log P: 4.138004
• 摩尔折射率: 126.948 cm^3
• 极化性: 46.701084 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.37
• LOG S: -7.25
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8