2-[5-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 421764
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: n1(c(nc(n1)CCSC)CC1c2c(CC1)cccc2)CC(=O)O
• Canonical SMILES: CSCCc1nn(c(n1)CC1CCc2c1cccc2)CC(=O)O
• InChI: InChI=1S/C17H21N3O2S/c1-23-9-8-15-18-16(20(19-15)11-17(21)22)10-13-7-6-12-4-2-3-5-14(12)13/h2-5,13H,6-11H2,1H3,(H,21,22)
• InChIKey: PQMVVCOVICLDMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [5-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl]acetic acid
• Synonyms: {5-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9685109
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8890437
• LogD (pH = 7.4): 0.23702712
• Log P: 3.2872403
• Molar Refractivity: 103.4769 cm^3
• Polarizability: 34.960377 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -3.65
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 7