N-[1-(4-{[(2-benzyl-1,3-thiazol-4-yl)methyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]pyridine-3-carboxamide

• ChemBase ID: 319727
• Molecular Formular: C27H22N6O2S
• Molecular Mass: 494.56758
• Monoisotopic Mass: 494.15249497
• SMILES: n1(ncc(c1)NC(=O)c1cnccc1)c1ccc(C(=O)NCc2nc(sc2)Cc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C27H22N6O2S/c34-26(29-15-23-18-36-25(31-23)13-19-5-2-1-3-6-19)20-8-10-24(11-9-20)33-17-22(16-30-33)32-27(35)21-7-4-12-28-14-21/h1-12,14,16-18H,13,15H2,(H,29,34)(H,32,35)
• InChIKey: RIQSNKMXIQHFRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-{[(2-benzyl-1,3-thiazol-4-yl)methyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[1-(4-{[(2-benzyl-1,3-thiazol-4-yl)methyl]carbamoyl}phenyl)pyrazol-4-yl]pyridine-3-carboxamide
• Synonyms: N-{1-[4-({[(2-benzyl-1,3-thiazol-4-yl)methyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.255853
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4253912
• LogD (pH = 7.4): 3.4296799
• Log P: 3.4297354
• Molar Refractivity: 140.2328 cm^3
• Polarizability: 52.512493 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.44
• LOG S: -7.43
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 8