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

• ChemBase编号: 403034
• 分子式: C28H32N6O3
• 平均质量: 500.59208
• 单一同位素质量: 500.25358891
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCc1c(n(nc1C)CC)C)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)C1CC1)cc(cn2)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C28H32N6O3/c1-5-34-18(3)23(17(2)32-34)15-29-21-13-22-24(31-27(35)20-11-12-20)25(28(36)37-4)33(26(22)30-14-21)16-19-9-7-6-8-10-19/h6-10,13-14,20,29H,5,11-12,15-16H2,1-4H3,(H,31,35)
• InChIKey: YYWGMCLAUMPOFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-benzyl-3-cyclopropaneamido-5-{[(1-ethyl-3,5-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-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-benzyl-3-[(cyclopropylcarbonyl)amino]-5-{[(1-ethyl-3,5-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): 4.0645213
• LogD (pH = 7.4): 4.073612
• Log P: 4.073782
• 摩尔折射率: 156.8141 cm^3
• 极化性: 54.10296 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.23
• LOG S: -9.72
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 8