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

• ChemBase编号: 366912
• 分子式: C27H25ClN4O3
• 平均质量: 488.9654
• 单一同位素质量: 488.16151836
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCc1ccc(Cl)cc1)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)C1CC1)cc(cn2)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C27H25ClN4O3/c1-35-27(34)24-23(31-26(33)19-9-10-19)22-13-21(29-14-17-7-11-20(28)12-8-17)15-30-25(22)32(24)16-18-5-3-2-4-6-18/h2-8,11-13,15,19,29H,9-10,14,16H2,1H3,(H,31,33)
• InChIKey: UCHNRFWCMWEOIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-benzyl-5-{[(4-chlorophenyl)methyl]amino}-3-cyclopropaneamido-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-benzyl-5-{[(4-chlorophenyl)methyl]amino}-3-cyclopropaneamidopyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-benzyl-5-[(4-chlorobenzyl)amino]-3-[(cyclopropylcarbonyl)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): 5.5545726
• LogD (pH = 7.4): 5.5620775
• Log P: 5.5622272
• 摩尔折射率: 138.2257 cm^3
• 极化性: 52.029613 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: 5.86
• LOG S: -9.58
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8