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

• ChemBase ID: 512286
• Molecular Formular: C20H29N5OS
• Molecular Mass: 387.54216
• Monoisotopic Mass: 387.20928157
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CSC)C)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: CSCC(N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C20H29N5OS/c1-15-6-4-5-7-18(15)22-20(26)23-19-8-11-21-25(19)17-9-12-24(13-10-17)16(2)14-27-3/h4-8,11,16-17H,9-10,12-14H2,1-3H3,(H2,22,23,26)
• InChIKey: VAIBFZIGSMBNIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.708714
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.10801664
• LogD (pH = 7.4): 1.6149113
• Log P: 3.3849778
• Molar Refractivity: 126.2465 cm^3
• Polarizability: 43.010258 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: 2.74
• LOG S: -5.72
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5