1-[(5-methylfuran-2-yl)methyl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 513382
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(Cc3oc(cc3)C)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1Cc1ccc(o1)C)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H20N6O2/c1-13-7-8-16(26-13)11-23-9-3-6-17(23)18(25)20-14-4-2-5-15(10-14)24-12-19-21-22-24/h2,4-5,7-8,10,12,17H,3,6,9,11H2,1H3,(H,20,25)
• InChIKey: AASYRPYCYZFDLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methylfuran-2-yl)methyl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[(5-methylfuran-2-yl)methyl]-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(5-methyl-2-furyl)methyl]-N-[3-(1H-tetrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.142606
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.098525465
• LogD (pH = 7.4): 1.468228
• Log P: 1.7419138
• Molar Refractivity: 100.7244 cm^3
• Polarizability: 36.936985 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.93
• LOG S: -3.12
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5