3-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-ylformamido}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 826961
• Molecular Formular: C13H17N7O2S
• Molecular Mass: 335.38478
• Monoisotopic Mass: 335.11644382
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNC(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C13H17N7O2S/c21-10(16-13-15-6-8-23-13)4-5-14-12(22)9-3-1-2-7-20-11(9)17-18-19-20/h6,8-9H,1-5,7H2,(H,14,22)(H,15,16,21)
• InChIKey: IMQXODUVPNNRKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-ylformamido}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-ylformamido}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.768766
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.23566648
• LogD (pH = 7.4): 0.23549329
• Log P: 0.23566979
• Molar Refractivity: 96.8262 cm^3
• Polarizability: 31.141867 Å^3
• Polar Surface Area: 114.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.71
• LOG S: -2.35
• Polar Surface Area: 114.69 Å^2
• Rotatable Bonds: 5