1-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase ID: 817198
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1nn(c(c1NC(=O)NCCc1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C16H20N4O4/c1-10-14(15(22-3)19-20(10)2)18-16(21)17-7-6-11-4-5-12-13(8-11)24-9-23-12/h4-5,8H,6-7,9H2,1-3H3,(H2,17,18,21)
• InChIKey: OREOZGXJSGPVQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea
• IUPAC Traditional name: 1-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.412795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8016495
• LogD (pH = 7.4): 1.8012615
• Log P: 1.8016622
• Molar Refractivity: 100.4587 cm^3
• Polarizability: 33.165596 Å^3
• Polar Surface Area: 86.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.21
• LOG S: -3.51
• Polar Surface Area: 86.64 Å^2
• Rotatable Bonds: 5