1-(3,4-dimethoxyphenyl)-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea

• ChemBase ID: 574365
• Molecular Formular: C15H20N4O4
• Molecular Mass: 320.3437
• Monoisotopic Mass: 320.14845514
• SMILES: n1[nH]c(cc1CNC(=O)Nc1cc(c(cc1)OC)OC)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C15H20N4O4/c1-21-9-12-6-11(18-19-12)8-16-15(20)17-10-4-5-13(22-2)14(7-10)23-3/h4-7H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20)
• InChIKey: DYYGLNCJYBSCRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea
• Synonyms: N-(3,4-dimethoxyphenyl)-N'-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.773401
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.69161266
• LogD (pH = 7.4): 0.6916326
• Log P: 0.69165105
• Molar Refractivity: 86.6432 cm^3
• Polarizability: 32.211506 Å^3
• Polar Surface Area: 97.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.49
• LOG S: -1.96
• Polar Surface Area: 97.5 Å^2
• Rotatable Bonds: 7