3-ethyl-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-[2-(1H-pyrazol-1-yl)ethyl]urea

• ChemBase ID: 602391
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: C(=O)(Nc1cc2c(cc1OC)OCO2)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1cc2OCOc2cc1OC)CCn1cccn1
• InChI: InChI=1S/C16H20N4O4/c1-3-19(7-8-20-6-4-5-17-20)16(21)18-12-9-14-15(24-11-23-14)10-13(12)22-2/h4-6,9-10H,3,7-8,11H2,1-2H3,(H,18,21)
• InChIKey: ILRBFBHZHWTMOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-[2-(1H-pyrazol-1-yl)ethyl]urea
• IUPAC Traditional name: 3-ethyl-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-[2-(pyrazol-1-yl)ethyl]urea
• Synonyms: N-ethyl-N'-(6-methoxy-1,3-benzodioxol-5-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.866136
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3765811
• LogD (pH = 7.4): 1.3766981
• Log P: 1.3767139
• Molar Refractivity: 99.3622 cm^3
• Polarizability: 33.31683 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.87
• LOG S: -3.22
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 6