N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-N'-(2-methylphenyl)propanediamide

• ChemBase ID: 684387
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1(c(nc[nH]1)C)CSCCNC(=O)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(CC(=O)Nc1ccccc1C)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C17H22N4O2S/c1-12-5-3-4-6-14(12)21-17(23)9-16(22)18-7-8-24-10-15-13(2)19-11-20-15/h3-6,11H,7-10H2,1-2H3,(H,18,22)(H,19,20)(H,21,23)
• InChIKey: ADLKMUQJFWNJBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-N'-(2-methylphenyl)propanediamide
• IUPAC Traditional name: N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-N'-(2-methylphenyl)propanediamide
• Synonyms: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-N'-(2-methylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.141632
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.44462222
• LogD (pH = 7.4): 1.174006
• Log P: 1.2233976
• Molar Refractivity: 98.3907 cm^3
• Polarizability: 36.79284 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.06
• LOG S: -2.63
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 8