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

• ChemBase ID: 451476
• Molecular Formular: C22H24N6O3
• Molecular Mass: 420.46436
• Monoisotopic Mass: 420.19098866
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cnccc2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C22H24N6O3/c1-31-19-7-3-2-6-18(19)25-22(30)26-20-8-12-24-28(20)17-9-13-27(14-10-17)21(29)16-5-4-11-23-15-16/h2-8,11-12,15,17H,9-10,13-14H2,1H3,(H2,25,26,30)
• InChIKey: AOSLQFNORIVQEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-3-{1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC Traditional name: 1-(2-methoxyphenyl)-3-{2-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}urea
• Synonyms: N-(2-methoxyphenyl)-N'-{1-[1-(3-pyridinylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721219
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3633292
• LogD (pH = 7.4): 1.368077
• Log P: 1.3683374
• Molar Refractivity: 128.9086 cm^3
• Polarizability: 43.45317 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.92
• LOG S: -5.9
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 4