3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea

• ChemBase ID: 767387
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: n1c(nn(c1C)C)NC(=O)NC1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C15H19N5O/c1-10-16-14(19-20(10)2)18-15(21)17-13-8-7-11-5-3-4-6-12(11)9-13/h3-6,13H,7-9H2,1-2H3,(H2,17,18,19,21)
• InChIKey: AIPIEQLIVPQJIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea
• IUPAC Traditional name: 3-(dimethyl-1,2,4-triazol-3-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea
• Synonyms: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-N'-(1,2,3,4-tetrahydronaphthalen-2-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.68577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2016358
• LogD (pH = 7.4): 2.201615
• Log P: 2.2016366
• Molar Refractivity: 93.907 cm^3
• Polarizability: 30.196198 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.53
• LOG S: -3.44
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2