3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-(furan-3-ylmethyl)-1-methylurea

• ChemBase ID: 661332
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: n1c(NC(=O)N(Cc2cocc2)C)[nH]nc1Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1cocc1)C)Nc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C16H17N5O2/c1-21(10-13-7-8-23-11-13)16(22)18-15-17-14(19-20-15)9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H2,17,18,19,20,22)
• InChIKey: KGQZOSDIZRMGBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-(furan-3-ylmethyl)-1-methylurea
• IUPAC Traditional name: 3-(5-benzyl-2H-1,2,4-triazol-3-yl)-1-(furan-3-ylmethyl)-1-methylurea
• Synonyms: N'-(3-benzyl-1H-1,2,4-triazol-5-yl)-N-(3-furylmethyl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5776176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.076593
• LogD (pH = 7.4): 2.866944
• Log P: 3.0801086
• Molar Refractivity: 88.1982 cm^3
• Polarizability: 31.952168 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -3.5
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5