1-cyclopentyl-3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-[(2-methoxyphenyl)methyl]urea

• ChemBase ID: 681280
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(c(nn(c1)C)C)NC(=O)N(Cc1c(OC)cccc1)C1CCCC1
• Canonical SMILES: COc1ccccc1CN(C(=O)Nc1cn(nc1C)C)C1CCCC1
• InChI: InChI=1S/C19H26N4O2/c1-14-17(13-22(2)21-14)20-19(24)23(16-9-5-6-10-16)12-15-8-4-7-11-18(15)25-3/h4,7-8,11,13,16H,5-6,9-10,12H2,1-3H3,(H,20,24)
• InChIKey: UEBWNUIRACBZEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-[(2-methoxyphenyl)methyl]urea
• IUPAC Traditional name: 1-cyclopentyl-3-(1,3-dimethylpyrazol-4-yl)-1-[(2-methoxyphenyl)methyl]urea
• Synonyms: N-cyclopentyl-N'-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2-methoxybenzyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.18075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8052568
• LogD (pH = 7.4): 2.8054254
• Log P: 2.8054967
• Molar Refractivity: 110.375 cm^3
• Polarizability: 37.265854 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.25
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5