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

• ChemBase ID: 458390
• Molecular Formular: C17H21F3N4OS
• Molecular Mass: 386.4350496
• Monoisotopic Mass: 386.13881697
• SMILES: n1[nH]c(c(c1C)CCCN(C(=O)Nc1ccc(SC(F)(F)F)cc1)C)C
• Canonical SMILES: CN(C(=O)Nc1ccc(cc1)SC(F)(F)F)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H21F3N4OS/c1-11-15(12(2)23-22-11)5-4-10-24(3)16(25)21-13-6-8-14(9-7-13)26-17(18,19)20/h6-9H,4-5,10H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: VGKXVQVZRRROSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.072359
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.3828626
• LogD (pH = 7.4): 4.386263
• Log P: 4.3863072
• Molar Refractivity: 99.7738 cm^3
• Polarizability: 35.9635 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.87
• LOG S: -5.32
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7