1-[1-(methoxymethyl)cyclopentyl]-3-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 768807
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(n(nc(c1)C)c1c(C)cccc1)NC(=O)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)Nc1cc(nn1c1ccccc1C)C
• InChI: InChI=1S/C19H26N4O2/c1-14-8-4-5-9-16(14)23-17(12-15(2)22-23)20-18(24)21-19(13-25-3)10-6-7-11-19/h4-5,8-9,12H,6-7,10-11,13H2,1-3H3,(H2,20,21,24)
• InChIKey: MLYYRNRXHBWLCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(methoxymethyl)cyclopentyl]-3-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 1-[1-(methoxymethyl)cyclopentyl]-3-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]urea
• Synonyms: N-[1-(methoxymethyl)cyclopentyl]-N'-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9792185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1522543
• LogD (pH = 7.4): 3.152479
• Log P: 3.1524827
• Molar Refractivity: 99.0884 cm^3
• Polarizability: 37.958214 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: 3.74
• LOG S: -4.89
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5