1-(2-chlorophenyl)-3-(1-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea

• ChemBase ID: 369235
• Molecular Formular: C19H24ClN5O2S
• Molecular Mass: 421.94416
• Monoisotopic Mass: 421.13392371
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCSC)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C19H24ClN5O2S/c1-28-13-9-18(26)24-11-7-14(8-12-24)25-17(6-10-21-25)23-19(27)22-16-5-3-2-4-15(16)20/h2-6,10,14H,7-9,11-13H2,1H3,(H2,22,23,27)
• InChIKey: ZVEMVRDLTBEESO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-3-(1-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC Traditional name: 1-(2-chlorophenyl)-3-(2-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}pyrazol-3-yl)urea
• Synonyms: N-(2-chlorophenyl)-N'-(1-{1-[3-(methylthio)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.833768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5516326
• LogD (pH = 7.4): 2.551542
• Log P: 2.5516946
• Molar Refractivity: 125.8178 cm^3
• Polarizability: 42.93205 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -6.38
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5