3-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}urea

• ChemBase ID: 499139
• Molecular Formular: C19H22N6OS
• Molecular Mass: 382.48258
• Monoisotopic Mass: 382.15758035
• SMILES: c1(Sc2c(NC(=O)NCc3n(C4CC4)cnc3)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(Nc1ccccc1Sc1c(C)n[nH]c1C)NCc1cncn1C1CC1
• InChI: InChI=1S/C19H22N6OS/c1-12-18(13(2)24-23-12)27-17-6-4-3-5-16(17)22-19(26)21-10-15-9-20-11-25(15)14-7-8-14/h3-6,9,11,14H,7-8,10H2,1-2H3,(H,23,24)(H2,21,22,26)
• InChIKey: LOGZHJPXDFSZMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.407432
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6693326
• LogD (pH = 7.4): 2.1094794
• Log P: 2.1401966
• Molar Refractivity: 110.1599 cm^3
• Polarizability: 40.44432 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.26
• LOG S: -3.92
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 6