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

• ChemBase ID: 690589
• Molecular Formular: C19H28N6O2S
• Molecular Mass: 404.52962
• Monoisotopic Mass: 404.19944517
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)N(C)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C19H28N6O2S/c1-23(2)19-20-11-16(28-19)12-24-8-4-15(5-9-24)25-17(3-7-21-25)22-18(26)14-6-10-27-13-14/h3,7,11,14-15H,4-6,8-10,12-13H2,1-2H3,(H,22,26)
• InChIKey: ZZBHARXOLYQJCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384287
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2439972
• LogD (pH = 7.4): 0.5167221
• Log P: 1.1952572
• Molar Refractivity: 122.0315 cm^3
• Polarizability: 41.51135 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.58
• LOG S: -4.21
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5