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

• ChemBase ID: 609207
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(c(n(nc1)C)C)NC(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1C)C)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C21H30N4O2/c1-16-18(14-23-25(16)4)24-19(26)22-12-10-21(17-8-6-5-7-9-17)11-13-27-20(2,3)15-21/h5-9,14H,10-13,15H2,1-4H3,(H2,22,24,26)
• InChIKey: CXIVEBXHDBORCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.521409
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6478453
• LogD (pH = 7.4): 2.6478806
• Log P: 2.6479127
• Molar Refractivity: 120.1461 cm^3
• Polarizability: 40.965763 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.3
• LOG S: -4.72
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5