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

• ChemBase编号: 506545
• 分子式: C27H25FN4O3
• 平均质量: 472.5108032
• 单一同位素质量: 472.1910689
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCc1cc(F)ccc1)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2CC2)c2c(n1Cc1ccccc1)ncc(c2)NCc1cccc(c1)F
• InChI: InChI=1S/C27H25FN4O3/c1-35-27(34)24-23(31-26(33)19-10-11-19)22-13-21(29-14-18-8-5-9-20(28)12-18)15-30-25(22)32(24)16-17-6-3-2-4-7-17/h2-9,12-13,15,19,29H,10-11,14,16H2,1H3,(H,31,33)
• InChIKey: QLQBHBSHODTNDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.298044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.09324
• LogD (pH = 7.4): 5.100735
• Log P: 5.1008844
• 摩尔折射率: 133.6373 cm^3
• 极化性: 49.824554 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 5.29
• LOG S: -9.2
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8