4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(1-ethyl-1H-1,2,4-triazol-5-yl)benzamide

• ChemBase ID: 841718
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c1(NC(=O)c2ccc(CN3CC(NC(=O)C)CC3)cc2)ncnn1CC
• Canonical SMILES: CCn1ncnc1NC(=O)c1ccc(cc1)CN1CCC(C1)NC(=O)C
• InChI: InChI=1S/C18H24N6O2/c1-3-24-18(19-12-20-24)22-17(26)15-6-4-14(5-7-15)10-23-9-8-16(11-23)21-13(2)25/h4-7,12,16H,3,8-11H2,1-2H3,(H,21,25)(H,19,20,22,26)
• InChIKey: SOCJRLRHVNOXTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(1-ethyl-1H-1,2,4-triazol-5-yl)benzamide
• IUPAC Traditional name: 4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(2-ethyl-1,2,4-triazol-3-yl)benzamide
• Synonyms: 4-{[3-(acetylamino)pyrrolidin-1-yl]methyl}-N-(1-ethyl-1H-1,2,4-triazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.708695
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6074357
• LogD (pH = 7.4): 0.14187424
• Log P: 0.7589904
• Molar Refractivity: 112.3938 cm^3
• Polarizability: 37.384953 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.77
• LOG S: -2.46
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6