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

• ChemBase ID: 729886
• Molecular Formular: C24H33N5O2
• Molecular Mass: 423.55112
• Monoisotopic Mass: 423.26342532
• SMILES: c12c(nn(c1CCN(C2)Cc1[nH]c2c(c1)cccc2)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)Cc1cc2c([nH]1)cccc2)CCC(C)C
• InChI: InChI=1S/C24H33N5O2/c1-17(2)8-12-29-22-9-11-28(15-19-14-18-6-4-5-7-21(18)26-19)16-20(22)23(27-29)24(30)25-10-13-31-3/h4-7,14,17,26H,8-13,15-16H2,1-3H3,(H,25,30)
• InChIKey: XZNDTZLUJYFTLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.071869
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4754968
• LogD (pH = 7.4): 2.7333307
• Log P: 2.8410363
• Molar Refractivity: 135.447 cm^3
• Polarizability: 48.200535 Å^3
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.24
• LOG S: -5.61
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 7