3-methyl-5-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 435706
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2oc(c3n[nH]cc3)cc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C15H18N6O/c1-10-17-15(20-18-10)13-3-2-8-21(13)9-11-4-5-14(22-11)12-6-7-16-19-12/h4-7,13H,2-3,8-9H2,1H3,(H,16,19)(H,17,18,20)
• InChIKey: IHNJSTYXQNFRSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-methyl-5-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-2-yl)-1H-1,2,4-triazole
• Synonyms: 3-methyl-5-(1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}pyrrolidin-2-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.365694
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6597453
• LogD (pH = 7.4): 1.6960647
• Log P: 1.6381565
• Molar Refractivity: 84.0325 cm^3
• Polarizability: 32.246143 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.48
• LOG S: -0.78
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4