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

• ChemBase ID: 499349
• Molecular Formular: C23H32N6O2
• Molecular Mass: 424.53918
• Monoisotopic Mass: 424.25867429
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c([nH]1)cccc2)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)Cc1nc2c([nH]1)cccc2)CCC(C)C
• InChI: InChI=1S/C23H32N6O2/c1-16(2)8-12-29-20-9-11-28(15-21-25-18-6-4-5-7-19(18)26-21)14-17(20)22(27-29)23(30)24-10-13-31-3/h4-7,16H,8-15H2,1-3H3,(H,24,30)(H,25,26)
• InChIKey: ZLHFYUOCVLSSIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-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-1,3-benzodiazol-2-ylmethyl)-N-(2-methoxyethyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-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: 11.479057
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7256035
• LogD (pH = 7.4): 2.1715236
• Log P: 2.1816978
• Molar Refractivity: 132.7205 cm^3
• Polarizability: 47.310333 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.67
• LOG S: -4.81
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 7