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

• ChemBase ID: 484016
• Molecular Formular: C23H27N5O4
• Molecular Mass: 437.49158
• Monoisotopic Mass: 437.20630437
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)Nc4c(OC)cccc4)ccn3)CC2)c(oc(c1)C)C
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C23H27N5O4/c1-15-14-18(16(2)32-15)22(29)27-12-9-17(10-13-27)28-21(8-11-24-28)26-23(30)25-19-6-4-5-7-20(19)31-3/h4-8,11,14,17H,9-10,12-13H2,1-3H3,(H2,25,26,30)
• InChIKey: NYQULRWDRJTTBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methoxyphenyl)urea
• IUPAC Traditional name: 3-{2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-1-(2-methoxyphenyl)urea
• Synonyms: N-{1-[1-(2,5-dimethyl-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): 2.1253154
• LogD (pH = 7.4): 2.1251805
• Log P: 2.1253781
• Molar Refractivity: 133.8783 cm^3
• Polarizability: 44.77107 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: 2.19
• LOG S: -6.69
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 4