N-(3,3-diphenylpropyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase ID: 657649
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H25N5O/c28-22(20-13-7-8-16-27-21(20)24-25-26-27)23-15-14-19(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2,(H,23,28)
• InChIKey: IQYDCIUZEFFQEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,3-diphenylpropyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC Traditional name: N-(3,3-diphenylpropyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• Synonyms: N-(3,3-diphenylpropyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.463325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.621855
• LogD (pH = 7.4): 3.621855
• Log P: 3.621855
• Molar Refractivity: 121.6954 cm^3
• Polarizability: 41.549324 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -4.14
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6