N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 519140
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: N1(C(=O)CC(NC(=O)c2c(c3nnn[nH]3)cccc2)C1)C1CCCCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C19H24N6O2/c26-17-11-13(12-25(17)14-7-3-1-2-4-8-14)20-19(27)16-10-6-5-9-15(16)18-21-23-24-22-18/h5-6,9-10,13-14H,1-4,7-8,11-12H2,(H,20,27)(H,21,22,23,24)
• InChIKey: NRNSFECLWWEWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.134106
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6266782
• LogD (pH = 7.4): 0.21315502
• Log P: 1.8156091
• Molar Refractivity: 113.1113 cm^3
• Polarizability: 38.532993 Å^3
• Polar Surface Area: 103.87 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: 1.58
• LOG S: -3.24
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 4