methyl 3-acetamido-1-methyl-5-({1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 382286
• 分子式: C22H23F3N4O3
• 平均质量: 448.4382296
• 单一同位素质量: 448.17222528
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(Cc1cc(C(F)(F)F)ccc1)C)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)C)cc(cn2)NC(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H23F3N4O3/c1-12(8-14-6-5-7-15(9-14)22(23,24)25)27-16-10-17-18(28-13(2)30)19(21(31)32-4)29(3)20(17)26-11-16/h5-7,9-12,27H,8H2,1-4H3,(H,28,30)
• InChIKey: SUOGIWSHUOJWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-methyl-5-({1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-methyl-5-({1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-1-methyl-5-({1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl}amino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.470524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.026069
• LogD (pH = 7.4): 4.0368233
• Log P: 4.036998
• 摩尔折射率: 116.5566 cm^3
• 极化性: 42.308926 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.87
• LOG S: -7.24
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6