3-(2,3-dihydroxypropyl)-1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-3-methylurea

• ChemBase ID: 764150
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: c1(Sc2c(NC(=O)N(CC(O)CO)C)cccc2)c([nH]nc1C)C
• Canonical SMILES: OCC(CN(C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C)C)O
• InChI: InChI=1S/C16H22N4O3S/c1-10-15(11(2)19-18-10)24-14-7-5-4-6-13(14)17-16(23)20(3)8-12(22)9-21/h4-7,12,21-22H,8-9H2,1-3H3,(H,17,23)(H,18,19)
• InChIKey: WIWJCLZCFIENTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydroxypropyl)-1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-3-methylurea
• IUPAC Traditional name: 3-(2,3-dihydroxypropyl)-1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-3-methylurea
• Synonyms: N-(2,3-dihydroxypropyl)-N'-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.30574
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.82692504
• LogD (pH = 7.4): 0.8281697
• Log P: 0.8281908
• Molar Refractivity: 97.7586 cm^3
• Polarizability: 36.112892 Å^3
• Polar Surface Area: 101.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.16
• LOG S: -2.75
• Polar Surface Area: 101.48 Å^2
• Rotatable Bonds: 6