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

• ChemBase ID: 666539
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: C(=O)(Nc1cc2c(cc1)CCC2)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1cncn1)NC(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C15H19N5O/c1-11(8-20-10-16-9-17-20)18-15(21)19-14-6-5-12-3-2-4-13(12)7-14/h5-7,9-11H,2-4,8H2,1H3,(H2,18,19,21)
• InChIKey: ITWWCTMTTXIFDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.88529
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0681705
• LogD (pH = 7.4): 2.0684054
• Log P: 2.0684085
• Molar Refractivity: 93.9609 cm^3
• Polarizability: 30.195768 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -2.83
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4