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

• ChemBase编号: 423723
• 分子式: C33H34N6O4
• 平均质量: 578.66086
• 单一同位素质量: 578.2641536
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1cn(nc1)c1ccccc1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C33H34N6O4/c1-42-33(41)30-29(37-32(40)25-14-16-43-22-25)28-17-26(34-18-24-19-36-39(21-24)27-12-6-3-7-13-27)20-35-31(28)38(30)15-8-11-23-9-4-2-5-10-23/h2-7,9-10,12-13,17,19-21,25,34H,8,11,14-16,18,22H2,1H3,(H,37,40)
• InChIKey: URPYNYZEKVFDFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(oxolane-3-amido)-5-{[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(oxolane-3-amido)-1-(3-phenylpropyl)-5-{[(1-phenylpyrazol-4-yl)methyl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-(3-phenylpropyl)-5-{[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}-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): 5.121598
• LogD (pH = 7.4): 5.1296167
• Log P: 5.1297793
• 摩尔折射率: 167.7351 cm^3
• 极化性: 63.38353 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: 5.51
• LOG S: -9.22
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 11