N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 336342
• Molecular Formular: C25H33N5O2
• Molecular Mass: 435.56182
• Monoisotopic Mass: 435.26342532
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)CCC(C)C
• InChI: InChI=1S/C25H33N5O2/c1-18(2)9-14-30-23-10-13-29(16-19-8-11-26-22-7-5-4-6-20(19)22)17-21(23)24(28-30)25(31)27-12-15-32-3/h4-8,11,18H,9-10,12-17H2,1-3H3,(H,27,31)
• InChIKey: MBAFKLLFTWNHHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(4-quinolinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.083222
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9924791
• LogD (pH = 7.4): 2.6289065
• Log P: 2.9799278
• Molar Refractivity: 138.4043 cm^3
• Polarizability: 49.61409 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.13
• LOG S: -5.13
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7