1-(furan-2-ylmethyl)-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea

• ChemBase ID: 368621
• Molecular Formular: C12H17N5O2
• Molecular Mass: 263.29568
• Monoisotopic Mass: 263.13822481
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1occc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCc1ccco1
• InChI: InChI=1S/C12H17N5O2/c1-8(2)17-9(3)14-11(16-17)15-12(18)13-7-10-5-4-6-19-10/h4-6,8H,7H2,1-3H3,(H2,13,15,16,18)
• InChIKey: MPZATRJQEYTQEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)urea
• Synonyms: N-(2-furylmethyl)-N'-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.679359
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.20238
• LogD (pH = 7.4): 1.202359
• Log P: 1.2023807
• Molar Refractivity: 83.1295 cm^3
• Polarizability: 26.012957 Å^3
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.77
• LOG S: -2.63
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 4