5-{1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 622248
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2ccc(S(=O)(=O)C)cc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O2S/c1-11-16-15(18-17-11)14-4-3-9-19(14)10-12-5-7-13(8-6-12)22(2,20)21/h5-8,14H,3-4,9-10H2,1-2H3,(H,16,17,18)
• InChIKey: MNVAROPJFLHRAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-{1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-2-yl}-5-methyl-2H-1,2,4-triazole
• Synonyms: 3-methyl-5-{1-[4-(methylsulfonyl)benzyl]pyrrolidin-2-yl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.358041
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3372146
• LogD (pH = 7.4): 1.3355894
• Log P: 1.3801912
• Molar Refractivity: 87.3161 cm^3
• Polarizability: 33.602215 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.56
• LOG S: -0.05
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4