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

• ChemBase ID: 651203
• Molecular Formular: C14H23N5O2
• Molecular Mass: 293.36472
• Monoisotopic Mass: 293.185175
• SMILES: c12n(nnn2)CCCCC1C(=O)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C14H23N5O2/c1-21-10-14(7-3-4-8-14)15-13(20)11-6-2-5-9-19-12(11)16-17-18-19/h11H,2-10H2,1H3,(H,15,20)
• InChIKey: GKCOQTIQHZFBFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.9748241
• LogD (pH = 7.4): 0.97482383
• Log P: 0.97482413
• Molar Refractivity: 90.4295 cm^3
• Polarizability: 29.759409 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.529104
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 1
• Log P: -0.42
• LOG S: -2.29
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5