methyl 3-(furan-2-amido)-1-methyl-5-{[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 461713
• 分子式: C25H22N6O4
• 平均质量: 470.47998
• 单一同位素质量: 470.17025321
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1cn(nc1)c1ccccc1)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)c1ccco1)cc(cn2)NCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C25H22N6O4/c1-30-22(25(33)34-2)21(29-24(32)20-9-6-10-35-20)19-11-17(14-27-23(19)30)26-12-16-13-28-31(15-16)18-7-4-3-5-8-18/h3-11,13-15,26H,12H2,1-2H3,(H,29,32)
• InChIKey: GKESBWHVFHGYOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-1-methyl-5-{[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-2-amido)-1-methyl-5-{[(1-phenylpyrazol-4-yl)methyl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(2-furoylamino)-1-methyl-5-{[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.568203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4454463
• LogD (pH = 7.4): 3.454013
• Log P: 3.4541528
• 摩尔折射率: 132.8322 cm^3
• 极化性: 49.3053 Å^3
• 极化表面积: 116.21 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: 8
• 质子供体: 2
• Log P: 3.75
• LOG S: -7.48
• 极化表面积: 116.21 Å^2
• 可自由旋转的化学键: 7