1-(2-chlorophenyl)-3-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase ID: 464475
• Molecular Formular: C21H24ClN5O2
• Molecular Mass: 413.90056
• Monoisotopic Mass: 413.16185271
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2=CCCC2)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1=CCCC1)Nc1ccccc1Cl
• InChI: InChI=1S/C21H24ClN5O2/c22-17-7-3-4-8-18(17)24-21(29)25-19-9-12-23-27(19)16-10-13-26(14-11-16)20(28)15-5-1-2-6-15/h3-5,7-9,12,16H,1-2,6,10-11,13-14H2,(H2,24,25,29)
• InChIKey: SBXMWDVVRCFKSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-3-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC Traditional name: 1-(2-chlorophenyl)-3-{2-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]pyrazol-3-yl}urea
• Synonyms: N-(2-chlorophenyl)-N'-{1-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.833768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.012809
• LogD (pH = 7.4): 3.0127199
• Log P: 3.0128727
• Molar Refractivity: 126.2137 cm^3
• Polarizability: 42.570976 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.74
• LOG S: -7.12
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4