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

• ChemBase ID: 554853
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: c1([nH]c(nn1)C)NC(=O)NCc1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1CNC(=O)Nc1nnc([nH]1)C)cccc2
• InChI: InChI=1S/C16H17N5O2/c1-10-18-15(21-20-10)19-16(22)17-9-13-12-6-4-3-5-11(12)7-8-14(13)23-2/h3-8H,9H2,1-2H3,(H3,17,18,19,20,21,22)
• InChIKey: NCVWBQDWZOBBQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 3
• Log P: 2.5
• LOG S: -3.61

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.801309
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3851472
• LogD (pH = 7.4): 1.3706464
• Log P: 1.3857584
• Molar Refractivity: 89.1054 cm^3
• Polarizability: 33.65566 Å^3
• Polar Surface Area: 91.93 Å^2