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

• ChemBase ID: 664608
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)C(=O)O)CCC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O)C
• InChI: InChI=1S/C16H22N6O3S/c1-3-17-16-18-10(2)13(26-16)14(23)21-6-4-5-11(7-21)8-22-9-12(15(24)25)19-20-22/h9,11H,3-8H2,1-2H3,(H,17,18)(H,24,25)
• InChIKey: RRRTZGQPYARPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-({1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-[(1-{[2-(ethylamino)-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: 3.0773532
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.3295128
• LogD (pH = 7.4): -2.3613794
• Log P: 0.7680837
• Molar Refractivity: 109.3143 cm^3
• Polarizability: 35.899727 Å^3
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.5
• LOG S: -3.24
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 6