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

• ChemBase ID: 420855
• Molecular Formular: C21H23FN6O
• Molecular Mass: 394.4453232
• Monoisotopic Mass: 394.19173761
• SMILES: c12C(C(=O)N(Cc3cnccc3)CCc3ccc(F)cc3)CCCCn1nnn2
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)C1CCCCn2c1nnn2)Cc1cccnc1
• InChI: InChI=1S/C21H23FN6O/c22-18-8-6-16(7-9-18)10-13-27(15-17-4-3-11-23-14-17)21(29)19-5-1-2-12-28-20(19)24-25-26-28/h3-4,6-9,11,14,19H,1-2,5,10,12-13,15H2
• InChIKey: JLBCLRDEMOXPTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5573678
• LogD (pH = 7.4): 2.6286325
• Log P: 2.629642
• Molar Refractivity: 120.0196 cm^3
• Polarizability: 40.340454 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.36
• LOG S: -1.94
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 6