4-(4-carbamoyl-1,3-thiazol-2-yl)-1-(1H-imidazol-2-ylmethyl)piperazine-2-carboxylic acid

• ChemBase ID: 347201
• Molecular Formular: C13H16N6O3S
• Molecular Mass: 336.36954
• Monoisotopic Mass: 336.1004594
• SMILES: c1(nc(cs1)C(=O)N)N1CC(N(Cc2ncc[nH]2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(CCN1Cc1ncc[nH]1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C13H16N6O3S/c14-11(20)8-7-23-13(17-8)19-4-3-18(9(5-19)12(21)22)6-10-15-1-2-16-10/h1-2,7,9H,3-6H2,(H2,14,20)(H,15,16)(H,21,22)
• InChIKey: GIQMAUOWFIGKGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-carbamoyl-1,3-thiazol-2-yl)-1-(1H-imidazol-2-ylmethyl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(4-carbamoyl-1,3-thiazol-2-yl)-1-(1H-imidazol-2-ylmethyl)piperazine-2-carboxylic acid
• Synonyms: 4-[4-(aminocarbonyl)-1,3-thiazol-2-yl]-1-(1H-imidazol-2-ylmethyl)piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9657218
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.4623809
• LogD (pH = 7.4): -2.5618312
• Log P: -1.4055529
• Molar Refractivity: 82.6491 cm^3
• Polarizability: 31.053936 Å^3
• Polar Surface Area: 128.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.38
• LOG S: -3.85
• Polar Surface Area: 128.44 Å^2
• Rotatable Bonds: 5