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

• ChemBase ID: 856043
• Molecular Formular: C19H25N5O3S
• Molecular Mass: 403.4985
• Monoisotopic Mass: 403.16781069
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2nc(sc2)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C19H25N5O3S/c1-13-21-15(12-28-13)10-18(25)23-7-3-16(4-8-23)24-17(2-6-20-24)22-19(26)14-5-9-27-11-14/h2,6,12,14,16H,3-5,7-11H2,1H3,(H,22,26)
• InChIKey: GZYJRTCHXGEVHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.11476871
• LogD (pH = 7.4): 0.116181485
• Log P: 0.11619996
• Molar Refractivity: 116.7947 cm^3
• Polarizability: 40.102093 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.87
• LOG S: -4.62
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5