N-(1-benzylpyrrolidin-3-yl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase ID: 855186
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: n1c([nH]nc1C)SCC(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H21N5OS/c1-12-17-16(20-19-12)23-11-15(22)18-14-7-8-21(10-14)9-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H,18,22)(H,17,19,20)
• InChIKey: FZYFORDHWSGSPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• Synonyms: N-(1-benzylpyrrolidin-3-yl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.4371605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.51983374
• LogD (pH = 7.4): 1.1795706
• Log P: 1.4087013
• Molar Refractivity: 93.9255 cm^3
• Polarizability: 35.579712 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -3.38
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6