1-(3-phenylpropyl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1,4-diazepane

• ChemBase ID: 728891
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c12n(nnn1)ccc(C(=O)N1CCN(CCC1)CCCc1ccccc1)c2
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C20H24N6O/c27-20(18-9-13-26-19(16-18)21-22-23-26)25-12-5-11-24(14-15-25)10-4-8-17-6-2-1-3-7-17/h1-3,6-7,9,13,16H,4-5,8,10-12,14-15H2
• InChIKey: QJKOFHOHAARIMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1,4-diazepane
• IUPAC Traditional name: 1-(3-phenylpropyl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1,4-diazepane
• Synonyms: 7-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}tetrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.21285765
• LogD (pH = 7.4): 1.560669
• Log P: 2.4657073
• Molar Refractivity: 117.9067 cm^3
• Polarizability: 39.417507 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.33
• LOG S: -2.99
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 5