3-[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 399747
• Molecular Formular: C12H15N5O2S
• Molecular Mass: 293.3448
• Monoisotopic Mass: 293.09464575
• SMILES: n1nn(cc1C1COCC1)CCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCn1nnc(c1)C1COCC1
• InChI: InChI=1S/C12H15N5O2S/c18-11(14-12-13-3-6-20-12)1-4-17-7-10(15-16-17)9-2-5-19-8-9/h3,6-7,9H,1-2,4-5,8H2,(H,13,14,18)
• InChIKey: IOURLSBGKUJBRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[4-(oxolan-3-yl)-1,2,3-triazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-[4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazol-1-yl]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.764939
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.77627885
• LogD (pH = 7.4): 0.77610743
• Log P: 0.7762855
• Molar Refractivity: 85.6486 cm^3
• Polarizability: 27.748709 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.17
• LOG S: -2.79
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5