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

• ChemBase ID: 625988
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(C(C)C)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1C(C)C)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C15H20N6O/c1-11(2)20-8-4-7-14(20)15(22)17-12-5-3-6-13(9-12)21-10-16-18-19-21/h3,5-6,9-11,14H,4,7-8H2,1-2H3,(H,17,22)
• InChIKey: DSQALZCZDVFDCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.142799
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0497402
• LogD (pH = 7.4): 0.7232284
• Log P: 1.5310158
• Molar Refractivity: 87.7386 cm^3
• Polarizability: 32.3871 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.38
• LOG S: -2.04
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3