5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-2-yl]-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 398726
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2oc3c(c2)cccc3)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C16H18N4O/c1-11-17-16(19-18-11)14-6-4-8-20(14)10-13-9-12-5-2-3-7-15(12)21-13/h2-3,5,7,9,14H,4,6,8,10H2,1H3,(H,17,18,19)
• InChIKey: SGWFCPLAIJMWOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-2-yl]-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-2-yl]-5-methyl-2H-1,2,4-triazole
• Synonyms: 5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-2-yl]-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.371888
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.286073
• LogD (pH = 7.4): 2.517742
• Log P: 2.4907484
• Molar Refractivity: 82.0311 cm^3
• Polarizability: 31.992846 Å^3
• Polar Surface Area: 57.95 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: 1.61
• LOG S: -1.63
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3