3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)urea

• ChemBase ID: 541454
• Molecular Formular: C13H18N4O3S
• Molecular Mass: 310.37202
• Monoisotopic Mass: 310.10996146
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1n(ncc1)C1CCCC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H18N4O3S/c18-13(15-10-6-8-21(19,20)9-10)16-12-5-7-14-17(12)11-3-1-2-4-11/h5-8,10-11H,1-4,9H2,(H2,15,16,18)
• InChIKey: MQWQQDZNXKIYSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)urea
• IUPAC Traditional name: 3-(2-cyclopentylpyrazol-3-yl)-1-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)urea
• Synonyms: N-(1-cyclopentyl-1H-pyrazol-5-yl)-N'-(1,1-dioxido-2,3-dihydro-3-thienyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.27129
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.069125675
• LogD (pH = 7.4): 0.06918669
• Log P: 0.06918803
• Molar Refractivity: 89.5254 cm^3
• Polarizability: 30.374535 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.44
• LOG S: -1.84
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 3