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

• ChemBase ID: 648434
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(CC=C(C)C)CCC2)ccc1
• Canonical SMILES: CC(=CCN1CCCC1C(=O)Nc1cccc(c1)n1cnnn1)C
• InChI: InChI=1S/C17H22N6O/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/h3,5-6,8,11-12,16H,4,7,9-10H2,1-2H3,(H,19,24)
• InChIKey: XDLZKSHBNWRRII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1426735
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.04458743
• LogD (pH = 7.4): 1.714454
• Log P: 2.1188788
• Molar Refractivity: 97.6894 cm^3
• Polarizability: 35.825756 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.24
• LOG S: -3.33
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5