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

• ChemBase ID: 855968
• Molecular Formular: C21H23N5O4
• Molecular Mass: 409.43842
• Monoisotopic Mass: 409.17500424
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cocc2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C21H23N5O4/c1-29-18-5-3-2-4-17(18)23-21(28)24-19-6-10-22-26(19)16-7-11-25(12-8-16)20(27)15-9-13-30-14-15/h2-6,9-10,13-14,16H,7-8,11-12H2,1H3,(H2,23,24,28)
• InChIKey: KCIOEMMEHMVWHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7261928
• LogD (pH = 7.4): 1.7260578
• Log P: 1.7262554
• Molar Refractivity: 123.5789 cm^3
• Polarizability: 41.2519 Å^3
• Polar Surface Area: 101.63 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: 1.2
• LOG S: -5.59
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 4