1-({1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 689400
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(Cn2nnc(c2)C(=O)O)CCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C17H23N5O3S/c1-10(2)15-18-11(3)14(26-15)16(23)21-6-4-5-12(7-21)8-22-9-13(17(24)25)19-20-22/h9-10,12H,4-8H2,1-3H3,(H,24,25)
• InChIKey: OFGPKKHLMHWNOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-{[1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-({1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0412023
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.47724596
• LogD (pH = 7.4): -1.50871
• Log P: 1.7783839
• Molar Refractivity: 108.5407 cm^3
• Polarizability: 36.48744 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.82
• LOG S: -3.51
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5