ethyl 4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate

• ChemBase ID: 719876
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(nc2c([nH]1)CCN(C2)C1CCN(C(=O)OCC)CC1)c1c[nH]nc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C17H24N6O2/c1-2-25-17(24)22-6-3-13(4-7-22)23-8-5-14-15(11-23)21-16(20-14)12-9-18-19-10-12/h9-10,13H,2-8,11H2,1H3,(H,18,19)(H,20,21)
• InChIKey: KDZGSRJQSWWQAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate
• Synonyms: ethyl 4-[2-(1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.576744
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7320467
• LogD (pH = 7.4): -0.13960595
• Log P: 0.16758642
• Molar Refractivity: 105.2143 cm^3
• Polarizability: 36.385555 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.88
• LOG S: -1.46
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 4