methyl 5-{[(2-chloro-6-fluorophenyl)methyl]amino}-3-(furan-3-amido)-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 457376
• 分子式: C25H24ClFN4O4
• 平均质量: 498.9338632
• 单一同位素质量: 498.14701117
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1c(F)cccc1Cl)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C25H24ClFN4O4/c1-14(2)12-31-22(25(33)34-3)21(30-24(32)15-7-8-35-13-15)17-9-16(10-29-23(17)31)28-11-18-19(26)5-4-6-20(18)27/h4-10,13-14,28H,11-12H2,1-3H3,(H,30,32)
• InChIKey: LJDCNCXCXCSLGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2-chloro-6-fluorophenyl)methyl]amino}-3-(furan-3-amido)-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2-chloro-6-fluorophenyl)methyl]amino}-3-(furan-3-amido)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-chloro-6-fluorobenzyl)amino]-3-(3-furoylamino)-1-isobutyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.134388
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.431488
• LogD (pH = 7.4): 5.439275
• Log P: 5.439383
• 摩尔折射率: 133.3584 cm^3
• 极化性: 49.35166 Å^3
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 6.01
• LOG S: -7.36
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 7