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

• ChemBase ID: 443066
• Molecular Formular: C19H26ClN5OS
• Molecular Mass: 407.96064
• Monoisotopic Mass: 407.15465916
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CSC)C)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: CSCC(N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl)C
• InChI: InChI=1S/C19H26ClN5OS/c1-14(13-27-2)24-11-8-15(9-12-24)25-18(7-10-21-25)23-19(26)22-17-6-4-3-5-16(17)20/h3-7,10,14-15H,8-9,11-13H2,1-2H3,(H2,22,23,26)
• InChIKey: HXXCFZBUUYUFCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.843104
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1987043
• LogD (pH = 7.4): 1.7055634
• Log P: 3.3595347
• Molar Refractivity: 126.0101 cm^3
• Polarizability: 43.134422 Å^3
• Polar Surface Area: 62.19 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: 3.0
• LOG S: -5.9
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5