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

• ChemBase编号: 378721
• 分子式: C26H28N6O3
• 平均质量: 472.53892
• 单一同位素质量: 472.22228879
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCc1c(n(nc1)C)C)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)C1CC1)cc(cn2)NCc1cnn(c1C)C
• InChI: InChI=1S/C26H28N6O3/c1-16-19(13-29-31(16)2)12-27-20-11-21-22(30-25(33)18-9-10-18)23(26(34)35-3)32(24(21)28-14-20)15-17-7-5-4-6-8-17/h4-8,11,13-14,18,27H,9-10,12,15H2,1-3H3,(H,30,33)
• InChIKey: CUFHXOZGPCHALN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-benzyl-3-cyclopropaneamido-5-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-benzyl-3-cyclopropaneamido-5-{[(1,5-dimethylpyrazol-4-yl)methyl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-benzyl-3-[(cyclopropylcarbonyl)amino]-5-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.298044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5780244
• LogD (pH = 7.4): 3.5854554
• Log P: 3.585604
• 摩尔折射率: 147.474 cm^3
• 极化性: 50.50322 Å^3
• 极化表面积: 103.07 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: 7
• 质子供体: 2
• Log P: 3.48
• LOG S: -8.91
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 8