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

• ChemBase ID: 584961
• Molecular Formular: C21H23N5O3
• Molecular Mass: 393.43902
• Monoisotopic Mass: 393.18008962
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2occc2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)Nc1ccnn1C1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C21H23N5O3/c1-15-5-2-3-6-17(15)23-21(28)24-19-8-11-22-26(19)16-9-12-25(13-10-16)20(27)18-7-4-14-29-18/h2-8,11,14,16H,9-10,12-13H2,1H3,(H2,23,24,28)
• InChIKey: ZZTVXTAAUANLET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.707451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3172889
• LogD (pH = 7.4): 2.317328
• Log P: 2.3173492
• Molar Refractivity: 122.0344 cm^3
• Polarizability: 40.472454 Å^3
• Polar Surface Area: 92.4 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: 1.19
• LOG S: -6.54
• Polar Surface Area: 92.4 Å^2
• Rotatable Bonds: 4