3-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase ID: 507993
• Molecular Formular: C17H22N6O2S
• Molecular Mass: 374.46058
• Monoisotopic Mass: 374.15249497
• SMILES: n1c([nH]nc1C)SCCNC(=O)Nc1ccc(N2C(=O)CCC2C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1C(C)CCC1=O)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C17H22N6O2S/c1-11-3-8-15(24)23(11)14-6-4-13(5-7-14)20-16(25)18-9-10-26-17-19-12(2)21-22-17/h4-7,11H,3,8-10H2,1-2H3,(H2,18,20,25)(H,19,21,22)
• InChIKey: PTXDTICUOYAFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 3-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• Synonyms: N-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-N'-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.357569
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0859768
• LogD (pH = 7.4): 2.0424953
• Log P: 2.086577
• Molar Refractivity: 103.7977 cm^3
• Polarizability: 38.25399 Å^3
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.45
• LOG S: -3.17
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 6