4-(4-methoxy-2-methylphenyl)-3-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 781046
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1(c(n[nH]c1=O)CN1CCCC1)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)n1c(n[nH]c1=O)CN1CCCC1
• InChI: InChI=1S/C15H20N4O2/c1-11-9-12(21-2)5-6-13(11)19-14(16-17-15(19)20)10-18-7-3-4-8-18/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,17,20)
• InChIKey: GNLIYCMIEKPBAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxy-2-methylphenyl)-3-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(4-methoxy-2-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-(4-methoxy-2-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.088454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7008938
• LogD (pH = 7.4): 1.8781599
• Log P: 1.9748222
• Molar Refractivity: 80.3143 cm^3
• Polarizability: 30.634237 Å^3
• Polar Surface Area: 57.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -3.36
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 4