N-[1-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide

• ChemBase ID: 832923
• Molecular Formular: C22H23N7OS
• Molecular Mass: 433.52932
• Monoisotopic Mass: 433.16847939
• SMILES: c1(n(ncc1)C1CCN(Cc2n(c3nccs3)ccc2)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C22H23N7OS/c30-21(17-3-1-8-23-15-17)26-20-5-9-25-29(20)18-6-12-27(13-7-18)16-19-4-2-11-28(19)22-24-10-14-31-22/h1-5,8-11,14-15,18H,6-7,12-13,16H2,(H,26,30)
• InChIKey: DBVJBECQFBVAGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide
• Synonyms: N-[1-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0023365
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.08510508
• LogD (pH = 7.4): 1.6771364
• Log P: 2.340451
• Molar Refractivity: 141.9666 cm^3
• Polarizability: 45.311832 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.55
• LOG S: -4.85
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6