N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine-3-carboxamide

• ChemBase ID: 551341
• Molecular Formular: C21H27N7O
• Molecular Mass: 393.48538
• Monoisotopic Mass: 393.22770852
• SMILES: c12c(n[nH]c2)CCN(c2ncc(C(=O)NCCCn3c(ncc3)C(C)C)cc2)C1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCc2c(C1)c[nH]n2)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H27N7O/c1-15(2)20-22-8-11-27(20)9-3-7-23-21(29)16-4-5-19(24-12-16)28-10-6-18-17(14-28)13-25-26-18/h4-5,8,11-13,15H,3,6-7,9-10,14H2,1-2H3,(H,23,29)(H,25,26)
• InChIKey: YJPCGWWDLUZLFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(2-isopropylimidazol-1-yl)propyl]-6-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine-3-carboxamide
• Synonyms: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.382163
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.911808
• LogD (pH = 7.4): 1.8049378
• Log P: 1.9642336
• Molar Refractivity: 114.0981 cm^3
• Polarizability: 41.90746 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.55
• LOG S: -3.39
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 7