benzyl 3-[2-(1H-1,2,3,4-tetrazol-5-yl)benzamido]pyrrolidine-1-carboxylate

• ChemBase ID: 723119
• Molecular Formular: C20H20N6O3
• Molecular Mass: 392.4112
• Monoisotopic Mass: 392.15968853
• SMILES: c1(nnn[nH]1)c1c(C(=O)NC2CN(C(=O)OCc3ccccc3)CC2)cccc1
• Canonical SMILES: O=C(N1CCC(C1)NC(=O)c1ccccc1c1[nH]nnn1)OCc1ccccc1
• InChI: InChI=1S/C20H20N6O3/c27-19(17-9-5-4-8-16(17)18-22-24-25-23-18)21-15-10-11-26(12-15)20(28)29-13-14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,21,27)(H,22,23,24,25)
• InChIKey: RFCBTTFBMKKTBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-[2-(1H-1,2,3,4-tetrazol-5-yl)benzamido]pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-[2-(1H-1,2,3,4-tetrazol-5-yl)benzamido]pyrrolidine-1-carboxylate
• Synonyms: benzyl 3-{[2-(1H-tetrazol-5-yl)benzoyl]amino}pyrrolidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1341143
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6767015
• LogD (pH = 7.4): 0.26317328
• Log P: 1.8656272
• Molar Refractivity: 118.4884 cm^3
• Polarizability: 40.3418 Å^3
• Polar Surface Area: 113.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.29
• LOG S: -3.16
• Polar Surface Area: 113.1 Å^2
• Rotatable Bonds: 6