methyl 4-{[3-(benzylcarbamoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoate

• ChemBase ID: 859799
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(C(=O)OC)cc1)C)C(=O)NCc1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C24H26N4O3/c1-27-21-12-13-28(15-18-8-10-19(11-9-18)24(30)31-2)16-20(21)22(26-27)23(29)25-14-17-6-4-3-5-7-17/h3-11H,12-16H2,1-2H3,(H,25,29)
• InChIKey: LZCWBDDENIWATE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[3-(benzylcarbamoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[3-(benzylcarbamoyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoate
• Synonyms: methyl 4-({3-[(benzylamino)carbonyl]-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6134906
• LogD (pH = 7.4): 2.8768883
• Log P: 2.9862807
• Molar Refractivity: 131.6552 cm^3
• Polarizability: 45.264565 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.14
• LOG S: -5.47
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6