4-(5-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)pyridine

• ChemBase ID: 543913
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCOC)CCC2)cc(n[nH]1)c1ccncc1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C20H24N6O2/c1-28-12-11-25-10-8-22-19(25)16-3-2-9-26(14-16)20(27)18-13-17(23-24-18)15-4-6-21-7-5-15/h4-8,10,13,16H,2-3,9,11-12,14H2,1H3,(H,23,24)
• InChIKey: TYSAKQFEVVRFBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)pyridine
• IUPAC Traditional name: 4-(5-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)pyridine
• Synonyms: 4-[5-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-1H-pyrazol-3-yl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.309928
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.250161
• LogD (pH = 7.4): 0.884612
• Log P: 0.9177315
• Molar Refractivity: 106.0799 cm^3
• Polarizability: 41.05257 Å^3
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.94
• LOG S: -2.48
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 6