{[3-cyclopropyl-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}urea

• ChemBase ID: 574723
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: n1n(c(nc1C1CC1)CNC(=O)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1CNC(=O)N)C1CC1
• InChI: InChI=1S/C14H17N5O2/c1-21-11-6-4-10(5-7-11)19-12(8-16-14(15)20)17-13(18-19)9-2-3-9/h4-7,9H,2-3,8H2,1H3,(H3,15,16,20)
• InChIKey: HXZKXTBZECYVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-cyclopropyl-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}urea
• IUPAC Traditional name: [5-cyclopropyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylurea
• Synonyms: N-{[3-cyclopropyl-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.51701
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.261199
• LogD (pH = 7.4): 1.2612098
• Log P: 1.26121
• Molar Refractivity: 78.0015 cm^3
• Polarizability: 29.797384 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.42
• LOG S: -1.65
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 5