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

• ChemBase ID: 479570
• Molecular Formular: C20H29N5OS
• Molecular Mass: 387.54216
• Monoisotopic Mass: 387.20928157
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCSC)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: CSCCCN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C20H29N5OS/c1-16-6-3-4-7-18(16)22-20(26)23-19-8-11-21-25(19)17-9-13-24(14-10-17)12-5-15-27-2/h3-4,6-8,11,17H,5,9-10,12-15H2,1-2H3,(H2,22,23,26)
• InChIKey: URCVLDFLKOIRCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.709002
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.12658502
• LogD (pH = 7.4): 1.3279638
• Log P: 3.1842701
• Molar Refractivity: 126.5391 cm^3
• Polarizability: 43.00976 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.73
• LOG S: -5.97
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6