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

• ChemBase ID: 394829
• Molecular Formular: C22H25N5O4
• Molecular Mass: 423.465
• Monoisotopic Mass: 423.19065431
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)Nc4c(OC)cccc4)ccn3)CC2)c(occ1)C
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C22H25N5O4/c1-15-17(10-14-31-15)21(28)26-12-8-16(9-13-26)27-20(7-11-23-27)25-22(29)24-18-5-3-4-6-19(18)30-2/h3-7,10-11,14,16H,8-9,12-13H2,1-2H3,(H2,24,25,29)
• InChIKey: AIVVLGDRBFIFCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9257541
• LogD (pH = 7.4): 1.925619
• Log P: 1.9258167
• Molar Refractivity: 128.7286 cm^3
• Polarizability: 43.01172 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: 1.7
• LOG S: -5.93
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 4