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 ID: 780261
• Molecular Formular: C31H38N6O4
• Molecular Mass: 558.67122
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 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
• Synonyms: 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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247421
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.1495194
• LogD (pH = 7.4): 4.159374
• Log P: 4.15956
• Molar Refractivity: 172.7666 cm^3
• Polarizability: 60.24853 Å^3
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 4.54
• LOG S: -8.82
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 10