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

• ChemBase ID: 661522
• Molecular Formular: C11H15N5O2
• Molecular Mass: 249.2691
• Monoisotopic Mass: 249.12257475
• SMILES: c1(nc(n(n1)C)C)NC(=O)N(Cc1cocc1)C
• Canonical SMILES: O=C(N(Cc1cocc1)C)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C11H15N5O2/c1-8-12-10(14-16(8)3)13-11(17)15(2)6-9-4-5-18-7-9/h4-5,7H,6H2,1-3H3,(H,13,14,17)
• InChIKey: DPDIPLGYCOZXAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.649484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7326719
• LogD (pH = 7.4): 0.7326493
• Log P: 0.7326726
• Molar Refractivity: 78.9813 cm^3
• Polarizability: 24.186134 Å^3
• Polar Surface Area: 76.19 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: 0.73
• LOG S: -1.64
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 3