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

• ChemBase ID: 497754
• Molecular Formular: C16H22N6OS
• Molecular Mass: 346.45048
• Monoisotopic Mass: 346.15758035
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(CCCSC)CCC2)ccc1
• Canonical SMILES: CSCCCN1CCCC1C(=O)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C16H22N6OS/c1-24-10-4-9-21-8-3-7-15(21)16(23)18-13-5-2-6-14(11-13)22-12-17-19-20-22/h2,5-6,11-12,15H,3-4,7-10H2,1H3,(H,18,23)
• InChIKey: YTZYGTZFZSYORV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.143106
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7615929
• LogD (pH = 7.4): 1.0082915
• Log P: 1.7658691
• Molar Refractivity: 100.4085 cm^3
• Polarizability: 37.289436 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.66
• LOG S: -3.43
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6