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

• ChemBase ID: 495616
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)NCCC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C18H24N4O3/c1-4-14-12(2)21-22(3)17(14)20-18(23)19-10-9-13-11-24-15-7-5-6-8-16(15)25-13/h5-8,13H,4,9-11H2,1-3H3,(H2,19,20,23)
• InChIKey: XVIKFQLADVCPFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.87022
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1416876
• LogD (pH = 7.4): 2.1421719
• Log P: 2.1421783
• Molar Refractivity: 106.4668 cm^3
• Polarizability: 36.05093 Å^3
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.1
• LOG S: -4.36
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 5