3-(1-ethyl-1H-imidazol-2-yl)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidine

• ChemBase ID: 551727
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C18H26N6O/c1-3-23-10-7-19-17(23)13-5-4-8-24(11-13)18(25)16-14-12-22(2)9-6-15(14)20-21-16/h7,10,13H,3-6,8-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: BDYYGLHOJFWIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-imidazol-2-yl)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidine
• IUPAC Traditional name: 3-(1-ethylimidazol-2-yl)-1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidine
• Synonyms: 3-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9040985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5995286
• LogD (pH = 7.4): 0.44799712
• Log P: 0.64454585
• Molar Refractivity: 98.7684 cm^3
• Polarizability: 36.56161 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.09
• LOG S: -2.08
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 3