1-(2-aminoethyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 332737
• Molecular Formular: C12H17N7O
• Molecular Mass: 275.30968
• Monoisotopic Mass: 275.1494582
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1nnn(c1)CCN
• Canonical SMILES: NCCn1nnc(c1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C12H17N7O/c13-4-6-18-8-9(16-17-18)12(20)15-11-7-14-10-3-1-2-5-19(10)11/h7-8H,1-6,13H2,(H,15,20)
• InChIKey: ARRRXECGPORWHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.534579
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.961027
• LogD (pH = 7.4): -2.509092
• Log P: -0.43465263
• Molar Refractivity: 85.4715 cm^3
• Polarizability: 27.371305 Å^3
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.37
• LOG S: -1.35
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 4