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

• ChemBase ID: 469200
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(CCC(C)C)CCC2)ccc1
• Canonical SMILES: CC(CCN1CCCC1C(=O)Nc1cccc(c1)n1cnnn1)C
• InChI: InChI=1S/C17H24N6O/c1-13(2)8-10-22-9-4-7-16(22)17(24)19-14-5-3-6-15(11-14)23-12-18-20-21-23/h3,5-6,11-13,16H,4,7-10H2,1-2H3,(H,19,24)
• InChIKey: QKCOLDSEFPOTAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.143288
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.51437527
• LogD (pH = 7.4): 1.235245
• Log P: 2.3685508
• Molar Refractivity: 96.9934 cm^3
• Polarizability: 36.067574 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.52
• LOG S: -3.28
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5