1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethan-1-one

• ChemBase ID: 767236
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: n1c(n[nH]c1CC(=O)N1CC(CC1)CN)c1ccccc1
• Canonical SMILES: NCC1CCN(C1)C(=O)Cc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C15H19N5O/c16-9-11-6-7-20(10-11)14(21)8-13-17-15(19-18-13)12-4-2-1-3-5-12/h1-5,11H,6-10,16H2,(H,17,18,19)
• InChIKey: FIRATFYHDUSJCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(5-phenyl-2H-1,2,4-triazol-3-yl)ethanone
• Synonyms: ({1-[(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]pyrrolidin-3-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.36063
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1590455
• LogD (pH = 7.4): -1.195313
• Log P: -0.33940375
• Molar Refractivity: 92.231 cm^3
• Polarizability: 31.421612 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.81
• LOG S: -1.97
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4