5-ethyl-4-(pyrrolidin-1-ylmethyl)-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]furan-2-carboxamide

• ChemBase ID: 461715
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(cc(oc1CC)C(=O)Nc1c(c2nnn[nH]2)cccc1)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)Nc1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C19H22N6O2/c1-2-16-13(12-25-9-5-6-10-25)11-17(27-16)19(26)20-15-8-4-3-7-14(15)18-21-23-24-22-18/h3-4,7-8,11H,2,5-6,9-10,12H2,1H3,(H,20,26)(H,21,22,23,24)
• InChIKey: DWFSSFPFHLIHHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-(pyrrolidin-1-ylmethyl)-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]furan-2-carboxamide
• IUPAC Traditional name: 5-ethyl-4-(pyrrolidin-1-ylmethyl)-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]furan-2-carboxamide
• Synonyms: 5-ethyl-4-(pyrrolidin-1-ylmethyl)-N-[2-(1H-tetrazol-5-yl)phenyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 4.159785
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.44996643
• LogD (pH = 7.4): 0.5622741
• Log P: 0.46612105
• Molar Refractivity: 117.102 cm^3
• Polarizability: 38.764965 Å^3
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.09
• LOG S: -2.81
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 6