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

• ChemBase ID: 636317
• Molecular Formular: C15H21N5OS
• Molecular Mass: 319.42514
• Monoisotopic Mass: 319.14668132
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)C)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)C
• InChI: InChI=1S/C15H21N5OS/c1-11(21)18-15-3-6-17-20(15)13-4-7-19(8-5-13)10-14-9-16-12(2)22-14/h3,6,9,13H,4-5,7-8,10H2,1-2H3,(H,18,21)
• InChIKey: ATXSRRWHDNGOTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.613116
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0779877
• LogD (pH = 7.4): -0.31332147
• Log P: 0.39368343
• Molar Refractivity: 98.5746 cm^3
• Polarizability: 32.9453 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.37
• LOG S: -3.55
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4