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

• ChemBase编号: 336678
• 分子式: C23H24N6O4
• 平均质量: 448.47446
• 单一同位素质量: 448.18590328
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1cn(nc1)c1ccccc1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3cnn(c3)c3ccccc3)cnc2n(c1C(=O)OC)C
• InChI: InChI=1S/C23H24N6O4/c1-28-21(23(31)33-3)20(27-19(30)14-32-2)18-9-16(12-25-22(18)28)24-10-15-11-26-29(13-15)17-7-5-4-6-8-17/h4-9,11-13,24H,10,14H2,1-3H3,(H,27,30)
• InChIKey: APHFBTGFTSITEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-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-(2-methoxyacetamido)-1-methyl-5-{[(1-phenylpyrazol-4-yl)methyl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(methoxyacetyl)amino]-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: 10.762452
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.356838
• LogD (pH = 7.4): 2.3653193
• Log P: 2.3656101
• 摩尔折射率: 126.2242 cm^3
• 极化性: 47.238743 Å^3
• 极化表面积: 112.3 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: 8
• 质子供体: 2
• Log P: 2.74
• LOG S: -6.54
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 7