2-[5-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 498845
• Molecular Formular: C12H15N5O3S
• Molecular Mass: 309.3442
• Monoisotopic Mass: 309.08956037
• SMILES: c1(c2c(nc(s2)N)C)nc(nn1CC(=O)O)C1COCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1sc(nc1C)N)C1COCC1
• InChI: InChI=1S/C12H15N5O3S/c1-6-9(21-12(13)14-6)11-15-10(7-2-3-20-5-7)16-17(11)4-8(18)19/h7H,2-5H2,1H3,(H2,13,14)(H,18,19)
• InChIKey: ZBAGTBSGXAMEJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3991003
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.0377744
• LogD (pH = 7.4): -2.7274244
• Log P: -0.15461053
• Molar Refractivity: 97.6995 cm^3
• Polarizability: 28.81844 Å^3
• Polar Surface Area: 116.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.13
• LOG S: -2.26
• Polar Surface Area: 116.15 Å^2
• Rotatable Bonds: 4