N'-[2-(propan-2-yl)phenyl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]butanediamide

• ChemBase ID: 718527
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: n1[nH]c(cn1)SCCNC(=O)CCC(=O)Nc1c(C(C)C)cccc1
• Canonical SMILES: O=C(CCC(=O)Nc1ccccc1C(C)C)NCCSc1cnn[nH]1
• InChI: InChI=1S/C17H23N5O2S/c1-12(2)13-5-3-4-6-14(13)20-16(24)8-7-15(23)18-9-10-25-17-11-19-22-21-17/h3-6,11-12H,7-10H2,1-2H3,(H,18,23)(H,20,24)(H,19,21,22)
• InChIKey: KMAWOMLKQOTNCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[2-(propan-2-yl)phenyl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]butanediamide
• IUPAC Traditional name: N'-(2-isopropylphenyl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]succinamide
• Synonyms: N-(2-isopropylphenyl)-N'-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563879
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8767695
• LogD (pH = 7.4): 1.6608584
• Log P: 1.8804133
• Molar Refractivity: 101.0728 cm^3
• Polarizability: 37.833927 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.56
• LOG S: -3.17
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 9