N-{[4-(aminomethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase ID: 313851
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: c12n(nnn1)CCCCC2C(=O)NCc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)CNC(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C15H20N6O/c16-9-11-4-6-12(7-5-11)10-17-15(22)13-3-1-2-8-21-14(13)18-19-20-21/h4-7,13H,1-3,8-10,16H2,(H,17,22)
• InChIKey: VFNNDIUEZQMFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.114099
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3942132
• LogD (pH = 7.4): -1.4541047
• Log P: 0.5935706
• Molar Refractivity: 96.1692 cm^3
• Polarizability: 31.650383 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.84
• LOG S: -1.98
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 4