3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea

• ChemBase ID: 713275
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1c(NC(=O)N(Cc2ccc(cc2)OC)C)[nH]nc1Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)Nc1[nH]nc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C19H21N5O2/c1-24(13-15-8-10-16(26-2)11-9-15)19(25)21-18-20-17(22-23-18)12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H2,20,21,22,23,25)
• InChIKey: YDCMKIAYSYGNNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5776243
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7005403
• LogD (pH = 7.4): 3.490894
• Log P: 3.704056
• Molar Refractivity: 102.148 cm^3
• Polarizability: 37.582584 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.11
• LOG S: -4.42
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6