3-[(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}pyrrolidin-3-yl)methyl]benzamide

• ChemBase ID: 761594
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: n12c(nnn1)ccc(C(=O)N1CC(Cc3cc(C(=O)N)ccc3)CC1)c2
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C18H18N6O2/c19-17(25)14-3-1-2-12(9-14)8-13-6-7-23(10-13)18(26)15-4-5-16-20-21-22-24(16)11-15/h1-5,9,11,13H,6-8,10H2,(H2,19,25)
• InChIKey: UJCODHACXJOEKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}pyrrolidin-3-yl)methyl]benzamide
• IUPAC Traditional name: 3-[(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}pyrrolidin-3-yl)methyl]benzamide
• Synonyms: 3-{[1-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)-3-pyrrolidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3007075
• LogD (pH = 7.4): 1.3007083
• Log P: 1.3007083
• Molar Refractivity: 108.8096 cm^3
• Polarizability: 35.31664 Å^3
• Polar Surface Area: 106.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.48
• LOG S: -2.65
• Polar Surface Area: 106.48 Å^2
• Rotatable Bonds: 4