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

• ChemBase ID: 772353
• Molecular Formular: C20H24ClN5O3
• Molecular Mass: 417.88926
• Monoisotopic Mass: 417.15676733
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2OCCC2)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1CCCO1)Nc1ccccc1Cl
• InChI: InChI=1S/C20H24ClN5O3/c21-15-4-1-2-5-16(15)23-20(28)24-18-7-10-22-26(18)14-8-11-25(12-9-14)19(27)17-6-3-13-29-17/h1-2,4-5,7,10,14,17H,3,6,8-9,11-13H2,(H2,23,24,28)
• InChIKey: RWOBQSGNNUCBKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.833768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9371216
• LogD (pH = 7.4): 1.9370309
• Log P: 1.9371836
• Molar Refractivity: 122.4763 cm^3
• Polarizability: 41.708893 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.36
• LOG S: -5.23
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4