2-{5-[2-(methylamino)-1,3-thiazol-4-yl]-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 818081
• Molecular Formular: C12H15N5O3S
• Molecular Mass: 309.3442
• Monoisotopic Mass: 309.08956037
• SMILES: c1(nc(nn1CC(=O)O)C1COCC1)c1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)c1nc(nn1CC(=O)O)C1COCC1
• InChI: InChI=1S/C12H15N5O3S/c1-13-12-14-8(6-21-12)11-15-10(7-2-3-20-5-7)16-17(11)4-9(18)19/h6-7H,2-5H2,1H3,(H,13,14)(H,18,19)
• InChIKey: PIJANFKBQDYXTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(methylamino)-1,3-thiazol-4-yl]-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: {5-[2-(methylamino)-1,3-thiazol-4-yl]-3-(oxolan-3-yl)-1,2,4-triazol-1-yl}acetic acid
• Synonyms: [5-[2-(methylamino)-1,3-thiazol-4-yl]-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0960255
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.41787747
• LogD (pH = 7.4): -2.1203055
• Log P: 1.0088679
• Molar Refractivity: 98.4453 cm^3
• Polarizability: 28.896734 Å^3
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.4
• LOG S: -2.03
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 5