1-{[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}cyclopentane-1-carboxylic acid

• ChemBase ID: 757217
• Molecular Formular: C12H14N4O2S
• Molecular Mass: 278.33016
• Monoisotopic Mass: 278.08374671
• SMILES: c1(nnn(c1)CC1(C(=O)O)CCCC1)c1nccs1
• Canonical SMILES: OC(=O)C1(CCCC1)Cn1nnc(c1)c1nccs1
• InChI: InChI=1S/C12H14N4O2S/c17-11(18)12(3-1-2-4-12)8-16-7-9(14-15-16)10-13-5-6-19-10/h5-7H,1-4,8H2,(H,17,18)
• InChIKey: PIKVJMGMRLISRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-{[4-(1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]methyl}cyclopentane-1-carboxylic acid
• Synonyms: 1-{[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.317447
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1196827
• LogD (pH = 7.4): -0.6220128
• Log P: 2.3290515
• Molar Refractivity: 90.5157 cm^3
• Polarizability: 27.089445 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -2.18
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4