N-methyl-5-{1H-pyrrolo[2,3-b]pyridin-6-yl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 624141
• Molecular Formular: C15H16N6O
• Molecular Mass: 296.32714
• Monoisotopic Mass: 296.13855916
• SMILES: c12c([nH]nc2CCN(C1)c1nc2[nH]ccc2cc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C15H16N6O/c1-16-15(22)13-10-8-21(7-5-11(10)19-20-13)12-3-2-9-4-6-17-14(9)18-12/h2-4,6H,5,7-8H2,1H3,(H,16,22)(H,17,18)(H,19,20)
• InChIKey: HMSTUTGTFSMFIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{1H-pyrrolo[2,3-b]pyridin-6-yl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-5-{1H-pyrrolo[2,3-b]pyridin-6-yl}-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-methyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3895235
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5033595
• LogD (pH = 7.4): 0.99969715
• Log P: 1.0169853
• Molar Refractivity: 84.5667 cm^3
• Polarizability: 30.917276 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -1.03
• LOG S: -1.79
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 2