2-phenyl-1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}pyrrolidine

• ChemBase ID: 376519
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c12C(C(=O)N3C(c4ccccc4)CCC3)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CCCC1c1ccccc1
• InChI: InChI=1S/C17H21N5O/c23-17(14-9-4-5-12-22-16(14)18-19-20-22)21-11-6-10-15(21)13-7-2-1-3-8-13/h1-3,7-8,14-15H,4-6,9-12H2
• InChIKey: VBTJJNBXVVZWNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}pyrrolidine
• IUPAC Traditional name: 2-phenyl-1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}pyrrolidine
• Synonyms: 9-[(2-phenylpyrrolidin-1-yl)carbonyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1570427
• LogD (pH = 7.4): 2.1570427
• Log P: 2.1570427
• Molar Refractivity: 99.8037 cm^3
• Polarizability: 33.078075 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.28
• LOG S: -2.56
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2