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

• ChemBase编号: 780261
• 分子式: C31H38N6O4
• 平均质量: 558.67122
• 单一同位素质量: 558.29545373
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1c(n(nc1C)CC)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C31H38N6O4/c1-5-37-21(3)26(20(2)35-37)18-32-24-16-25-27(34-30(38)23-13-15-41-19-23)28(31(39)40-4)36(29(25)33-17-24)14-9-12-22-10-7-6-8-11-22/h6-8,10-11,16-17,23,32H,5,9,12-15,18-19H2,1-4H3,(H,34,38)
• InChIKey: JKRBZBBGOBLTOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1-(3-phenylpropyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.247421
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.1495194
• LogD (pH = 7.4): 4.159374
• Log P: 4.15956
• 摩尔折射率: 172.7666 cm^3
• 极化性: 60.24853 Å^3
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.54
• LOG S: -8.82
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 10