3-(1-ethyl-1H-pyrazol-4-yl)-1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}urea

• ChemBase ID: 449681
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c1(cn(nc1)CC)NC(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: CCn1ncc(c1)NC(=O)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C19H27N5O/c1-3-24-14-17(12-21-24)22-19(25)20-9-11-23-10-8-16(13-23)18-7-5-4-6-15(18)2/h4-7,12,14,16H,3,8-11,13H2,1-2H3,(H2,20,22,25)
• InChIKey: CCBRFNSRMMDPGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-pyrazol-4-yl)-1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}urea
• IUPAC Traditional name: 3-(1-ethylpyrazol-4-yl)-1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}urea
• Synonyms: N-(1-ethyl-1H-pyrazol-4-yl)-N'-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.411223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5771465
• LogD (pH = 7.4): 1.1687177
• Log P: 2.3223948
• Molar Refractivity: 113.3143 cm^3
• Polarizability: 38.040703 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.68
• LOG S: -3.98
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6