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

• ChemBase编号: 615560
• 分子式: C22H23F3N4O4
• 平均质量: 464.4376296
• 单一同位素质量: 464.1671399
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CC(F)(F)F)C)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1c2cc(cnc2n(c1C(=O)OC)C)NC(CC(F)(F)F)C
• InChI: InChI=1S/C22H23F3N4O4/c1-12(10-22(23,24)25)27-14-9-16-17(18(21(31)33-4)29(2)19(16)26-11-14)28-20(30)13-5-7-15(32-3)8-6-13/h5-9,11-12,27H,10H2,1-4H3,(H,28,30)
• InChIKey: DLSCZYSEMNDNBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-methoxybenzamido)-1-methyl-5-[(4,4,4-trifluorobutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(4-methoxybenzamido)-1-methyl-5-[(4,4,4-trifluorobutan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-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: 13.780872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8570542
• LogD (pH = 7.4): 3.8673594
• Log P: 3.8674927
• 摩尔折射率: 118.2509 cm^3
• 极化性: 43.107895 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.93
• LOG S: -6.87
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6