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

• ChemBase ID: 648292
• Molecular Formular: C19H30N6O2
• Molecular Mass: 374.4805
• Monoisotopic Mass: 374.24302423
• SMILES: c12c(nn(c1CCN(C2)Cc1ncc[nH]1)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)Cc1ncc[nH]1)CCC(C)C
• InChI: InChI=1S/C19H30N6O2/c1-14(2)4-10-25-16-5-9-24(13-17-20-6-7-21-17)12-15(16)18(23-25)19(26)22-8-11-27-3/h6-7,14H,4-5,8-13H2,1-3H3,(H,20,21)(H,22,26)
• InChIKey: XQKKBXRGQISVFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-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-imidazol-2-ylmethyl)-N-(2-methoxyethyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-(1H-imidazol-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: 12.6035595
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.09747632
• LogD (pH = 7.4): 0.7484234
• Log P: 0.7769696
• Molar Refractivity: 116.7648 cm^3
• Polarizability: 39.83205 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: 1.08
• LOG S: -3.58
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 7