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

• ChemBase ID: 690774
• Molecular Formular: C18H22ClN5O2S
• Molecular Mass: 407.91758
• Monoisotopic Mass: 407.11827365
• SMILES: c1(n(ncc1)C1CCN(C(=O)CSC)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C18H22ClN5O2S/c1-27-12-17(25)23-10-7-13(8-11-23)24-16(6-9-20-24)22-18(26)21-15-5-3-2-4-14(15)19/h2-6,9,13H,7-8,10-12H2,1H3,(H2,21,22,26)
• InChIKey: GAOANGUSOWBYAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.833768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.107064
• LogD (pH = 7.4): 2.1069732
• Log P: 2.107126
• Molar Refractivity: 121.2168 cm^3
• Polarizability: 41.101505 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -5.91
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4