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

• ChemBase ID: 383496
• Molecular Formular: C12H17N5O2
• Molecular Mass: 263.29568
• Monoisotopic Mass: 263.13822481
• SMILES: c1(nc(n(n1)C)CC)NC(=O)N(Cc1cocc1)C
• Canonical SMILES: CCc1nc(nn1C)NC(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C12H17N5O2/c1-4-10-13-11(15-17(10)3)14-12(18)16(2)7-9-5-6-19-8-9/h5-6,8H,4,7H2,1-3H3,(H,14,15,18)
• InChIKey: FFOKDYGCLFUOGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.648247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4332079
• LogD (pH = 7.4): 1.4331851
• Log P: 1.4332085
• Molar Refractivity: 83.6082 cm^3
• Polarizability: 26.012165 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -2.2
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4