1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase ID: 418585
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Nc1cc2c(cc1)CCC2)C
• Canonical SMILES: O=C(NC(c1n[nH]c(n1)C)C)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C15H19N5O/c1-9(14-17-10(2)19-20-14)16-15(21)18-13-7-6-11-4-3-5-12(11)8-13/h6-9H,3-5H2,1-2H3,(H2,16,18,21)(H,17,19,20)
• InChIKey: JCWYJBIQABVNGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
• Synonyms: N-(2,3-dihydro-1H-inden-5-yl)-N'-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.026883
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8105037
• LogD (pH = 7.4): 2.8010676
• Log P: 2.810918
• Molar Refractivity: 83.295 cm^3
• Polarizability: 30.116535 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.02
• LOG S: -3.01
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 3