1-(cyclobutylmethyl)-3-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-1-(oxolan-2-ylmethyl)urea

• ChemBase ID: 478756
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(c(cnn1C)c1ccccc1)NC(=O)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCC1)Nc1n(C)ncc1c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-24-20(19(13-22-24)17-9-3-2-4-10-17)23-21(26)25(14-16-7-5-8-16)15-18-11-6-12-27-18/h2-4,9-10,13,16,18H,5-8,11-12,14-15H2,1H3,(H,23,26)
• InChIKey: CJFUIQAWZSJFPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclobutylmethyl)-3-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-1-(oxolan-2-ylmethyl)urea
• IUPAC Traditional name: 1-(cyclobutylmethyl)-3-(2-methyl-4-phenylpyrazol-3-yl)-1-(oxolan-2-ylmethyl)urea
• Synonyms: N-(cyclobutylmethyl)-N'-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-N-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.073435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1328433
• LogD (pH = 7.4): 3.1328728
• Log P: 3.1328743
• Molar Refractivity: 117.4817 cm^3
• Polarizability: 41.675377 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -4.47
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6