1-(2-chlorophenyl)-3-{1-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase ID: 792083
• Molecular Formular: C22H25ClN6O2
• Molecular Mass: 440.9259
• Monoisotopic Mass: 440.17275175
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)Nc4c(Cl)cccc4)ccn3)CC2)c(cc([nH]1)C)C
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1[nH]c(cc1C)C)Nc1ccccc1Cl
• InChI: InChI=1S/C22H25ClN6O2/c1-14-13-15(2)25-20(14)21(30)28-11-8-16(9-12-28)29-19(7-10-24-29)27-22(31)26-18-6-4-3-5-17(18)23/h3-7,10,13,16,25H,8-9,11-12H2,1-2H3,(H2,26,27,31)
• InChIKey: LSOAJARWRCMWAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-3-{1-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC Traditional name: 1-(2-chlorophenyl)-3-{2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}urea
• Synonyms: N-(2-chlorophenyl)-N'-(1-{1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.833743
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.0605316
• LogD (pH = 7.4): 3.060441
• Log P: 3.0605938
• Molar Refractivity: 134.2343 cm^3
• Polarizability: 44.96265 Å^3
• Polar Surface Area: 95.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.28
• LOG S: -8.17
• Polar Surface Area: 95.05 Å^2
• Rotatable Bonds: 4