3-methyl-3-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

• ChemBase ID: 861683
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)Nc1c2c(ccc1)CCCC2)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C18H25N5O/c1-13(2)23-12-19-21-17(23)11-22(3)18(24)20-16-10-6-8-14-7-4-5-9-15(14)16/h6,8,10,12-13H,4-5,7,9,11H2,1-3H3,(H,20,24)
• InChIKey: RZXYYSJQBGKUQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• IUPAC Traditional name: 3-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-3-methyl-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• Synonyms: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4926817
• LogD (pH = 7.4): 2.4927921
• Log P: 2.492794
• Molar Refractivity: 98.048 cm^3
• Polarizability: 35.639977 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -4.03
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4