3-(4,5,6,7-tetrahydro-1H-indazol-3-ylformamido)-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 681547
• Molecular Formular: C14H17N5O2S
• Molecular Mass: 319.38208
• Monoisotopic Mass: 319.11029581
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C14H17N5O2S/c20-11(17-14-16-7-8-22-14)5-6-15-13(21)12-9-3-1-2-4-10(9)18-19-12/h7-8H,1-6H2,(H,15,21)(H,18,19)(H,16,17,20)
• InChIKey: XDJRKWVCLMOQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5,6,7-tetrahydro-1H-indazol-3-ylformamido)-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-(4,5,6,7-tetrahydro-1H-indazol-3-ylformamido)-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.766624
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4462776
• LogD (pH = 7.4): 1.4461076
• Log P: 1.4462851
• Molar Refractivity: 84.6052 cm^3
• Polarizability: 30.68289 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.97
• LOG S: -2.35
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5