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

• ChemBase ID: 380699
• Molecular Formular: C20H21ClN6O2S
• Molecular Mass: 444.93774
• Monoisotopic Mass: 444.11352262
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)Nc4c(Cl)cccc4)ccn3)CC2)c(ncs1)C
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1scnc1C)Nc1ccccc1Cl
• InChI: InChI=1S/C20H21ClN6O2S/c1-13-18(30-12-22-13)19(28)26-10-7-14(8-11-26)27-17(6-9-23-27)25-20(29)24-16-5-3-2-4-15(16)21/h2-6,9,12,14H,7-8,10-11H2,1H3,(H2,24,25,29)
• InChIKey: YXPFWPOMDJIUHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.833768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2702522
• LogD (pH = 7.4): 2.2701752
• Log P: 2.2703283
• Molar Refractivity: 128.9911 cm^3
• Polarizability: 43.340965 Å^3
• Polar Surface Area: 92.15 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: 1.5
• LOG S: -6.86
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 4