3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}urea

• ChemBase ID: 538887
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C21H27N5O2/c1-15-13-23-26(18-5-2-3-6-18)20(15)24-21(28)22-14-16-8-10-17(11-9-16)25-12-4-7-19(25)27/h8-11,13,18H,2-7,12,14H2,1H3,(H2,22,24,28)
• InChIKey: LZZPLGMIENQVMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}urea
• IUPAC Traditional name: 3-(2-cyclopentyl-4-methylpyrazol-3-yl)-1-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}urea
• Synonyms: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-N'-[4-(2-oxopyrrolidin-1-yl)benzyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.853234
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5395613
• LogD (pH = 7.4): 2.5396128
• Log P: 2.5396135
• Molar Refractivity: 119.5923 cm^3
• Polarizability: 40.75085 Å^3
• Polar Surface Area: 79.26 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: 2.64
• LOG S: -4.24
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5