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

• ChemBase ID: 698018
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1nc([nH]c1Cc1ccc(NC(=O)NCc2cc3c(cc2)CCCC3)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Cc1nnc([nH]1)C)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C22H25N5O/c1-15-24-21(27-26-15)13-16-7-10-20(11-8-16)25-22(28)23-14-17-6-9-18-4-2-3-5-19(18)12-17/h6-12H,2-5,13-14H2,1H3,(H2,23,25,28)(H,24,26,27)
• InChIKey: BCGNBPMRPVOONO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.241734
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.2764714
• LogD (pH = 7.4): 3.2792697
• Log P: 3.2793617
• Molar Refractivity: 113.3635 cm^3
• Polarizability: 41.467 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.65
• LOG S: -5.05
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5