1-(2-methoxyethyl)-1-(oxolan-2-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)urea

• ChemBase ID: 846138
• Molecular Formular: C15H26N4O3
• Molecular Mass: 310.39194
• Monoisotopic Mass: 310.20049071
• SMILES: c1(c(n(nc1C)C)C)NC(=O)N(CC1OCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1c(C)nn(c1C)C)CC1CCCO1
• InChI: InChI=1S/C15H26N4O3/c1-11-14(12(2)18(3)17-11)16-15(20)19(7-9-21-4)10-13-6-5-8-22-13/h13H,5-10H2,1-4H3,(H,16,20)
• InChIKey: RZWPOJSKSACUNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-1-(oxolan-2-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)urea
• IUPAC Traditional name: 1-(2-methoxyethyl)-1-(oxolan-2-ylmethyl)-3-(trimethylpyrazol-4-yl)urea
• Synonyms: N-(2-methoxyethyl)-N-(tetrahydrofuran-2-ylmethyl)-N'-(1,3,5-trimethyl-1H-pyrazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.294546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4544325
• LogD (pH = 7.4): 0.455106
• Log P: 0.45516786
• Molar Refractivity: 97.3339 cm^3
• Polarizability: 32.037323 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.3
• LOG S: -3.03
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6