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

• ChemBase ID: 524077
• Molecular Formular: C21H23N5O4
• Molecular Mass: 409.43842
• Monoisotopic Mass: 409.17500424
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2occc2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C21H23N5O4/c1-29-17-6-3-2-5-16(17)23-21(28)24-19-8-11-22-26(19)15-9-12-25(13-10-15)20(27)18-7-4-14-30-18/h2-8,11,14-15H,9-10,12-13H2,1H3,(H2,23,24,28)
• InChIKey: MXWRRAUJQVBOFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.721219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.646194
• LogD (pH = 7.4): 1.6460588
• Log P: 1.6462566
• Molar Refractivity: 123.4564 cm^3
• Polarizability: 41.255238 Å^3
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.2
• LOG S: -5.97
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 4