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

• ChemBase ID: 834391
• Molecular Formular: C22H26ClN5O2
• Molecular Mass: 427.92714
• Monoisotopic Mass: 427.17750278
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CC=CCC2)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1CCC=CC1)Nc1ccccc1Cl
• InChI: InChI=1S/C22H26ClN5O2/c23-18-8-4-5-9-19(18)25-22(30)26-20-10-13-24-28(20)17-11-14-27(15-12-17)21(29)16-6-2-1-3-7-16/h1-2,4-5,8-10,13,16-17H,3,6-7,11-12,14-15H2,(H2,25,26,30)
• InChIKey: GWFYUODGQDNBAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-3-{1-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC Traditional name: 1-(2-chlorophenyl)-3-{2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]pyrazol-3-yl}urea
• Synonyms: N-(2-chlorophenyl)-N'-{1-[1-(3-cyclohexen-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): 3.2450688
• LogD (pH = 7.4): 3.2449791
• Log P: 3.245132
• Molar Refractivity: 131.0554 cm^3
• Polarizability: 44.406525 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: 2.0
• LOG S: -6.63
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4