3-({1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 614465
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: n1(nnnc1)CC(=O)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)Cn1cnnn1
• InChI: InChI=1S/C15H18N6O2/c16-15(23)13-3-1-2-11(7-13)6-12-4-5-20(8-12)14(22)9-21-10-17-18-19-21/h1-3,7,10,12H,4-6,8-9H2,(H2,16,23)
• InChIKey: ALNZFTOMAXJPCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3-({1-[2-(1,2,3,4-tetrazol-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• Synonyms: 3-{[1-(1H-tetrazol-1-ylacetyl)pyrrolidin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 107.0 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 0.05
• LOG S: -2.85

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.491277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.32911298
• LogD (pH = 7.4): -0.32911223
• Log P: -0.32911223
• Molar Refractivity: 97.0218 cm^3
• Polarizability: 31.255976 Å^3
• Polar Surface Area: 107.0 Å^2