N-[(1S)-1-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]-3-(methylsulfanyl)propyl]acetamide

• ChemBase ID: 742906
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: c1(n(C2Cc3c(C2)cccc3)ncn1)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](c1ncnn1C1Cc2c(C1)cccc2)NC(=O)C
• InChI: InChI=1S/C17H22N4OS/c1-12(22)20-16(7-8-23-2)17-18-11-19-21(17)15-9-13-5-3-4-6-14(13)10-15/h3-6,11,15-16H,7-10H2,1-2H3,(H,20,22)/t16-/m0/s1
• InChIKey: NFZVRAOQTFAMOW-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-1-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]-3-(methylsulfanyl)propyl]acetamide
• IUPAC Traditional name: N-[(1S)-1-[2-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazol-3-yl]-3-(methylsulfanyl)propyl]acetamide
• Synonyms: N-[(1S)-1-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]-3-(methylthio)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.088273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0653148
• LogD (pH = 7.4): 2.065349
• Log P: 2.0653503
• Molar Refractivity: 105.3097 cm^3
• Polarizability: 35.72336 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -3.15
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6