3-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 387835
• Molecular Formular: C15H16N6O3
• Molecular Mass: 328.32594
• Monoisotopic Mass: 328.1283884
• SMILES: c1(C(=O)N2C(c3[nH]c(=O)[nH]n3)CCC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCC1c1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H16N6O3/c1-8-4-5-12(24-8)9-7-10(18-17-9)14(22)21-6-2-3-11(21)13-16-15(23)20-19-13/h4-5,7,11H,2-3,6H2,1H3,(H,17,18)(H2,16,19,20,23)
• InChIKey: ASIFHLXHSVDBLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-2-yl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-(1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-2-pyrrolidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.192649
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.54670006
• LogD (pH = 7.4): 0.48448524
• Log P: 0.54753137
• Molar Refractivity: 84.6923 cm^3
• Polarizability: 32.30757 Å^3
• Polar Surface Area: 115.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.74
• LOG S: -1.42
• Polar Surface Area: 123.67 Å^2
• Rotatable Bonds: 3