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

• ChemBase ID: 569712
• Molecular Formular: C21H32N6O3
• Molecular Mass: 416.51718
• Monoisotopic Mass: 416.25358891
• SMILES: c12c(nn(c1CCN(C(=O)c1n(nc(c1)C)C)C2)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc(nn1C)C)CCC(C)C
• InChI: InChI=1S/C21H32N6O3/c1-14(2)6-10-27-17-7-9-26(21(29)18-12-15(3)23-25(18)4)13-16(17)19(24-27)20(28)22-8-11-30-5/h12,14H,6-11,13H2,1-5H3,(H,22,28)
• InChIKey: GBPQLUXHKDHYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(2,5-dimethylpyrazole-3-carbonyl)-N-(2-methoxyethyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.96683
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.65798014
• LogD (pH = 7.4): 0.6580986
• Log P: 0.65810025
• Molar Refractivity: 138.1845 cm^3
• Polarizability: 42.940216 Å^3
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.2
• LOG S: -5.85
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 6