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

• ChemBase ID: 466043
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(nc(n(n1)Cc1ccc(cc1)OC)CNC(=O)N)C1(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(nc1CNC(=O)N)C1(CC1)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-28-17-9-7-15(8-10-17)14-26-18(13-23-20(22)27)24-19(25-26)21(11-12-21)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H3,22,23,27)
• InChIKey: VBDRMFHGZRNEPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.544461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0825214
• LogD (pH = 7.4): 3.0825365
• Log P: 3.0825367
• Molar Refractivity: 128.2462 cm^3
• Polarizability: 40.4588 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -3.72
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 7