1-(2-aminoethyl)-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 818447
• Molecular Formular: C15H17N7OS
• Molecular Mass: 343.40678
• Monoisotopic Mass: 343.1215292
• SMILES: c1(nnn(c1)CCN)C(=O)NCCc1nc(sc1)c1cnccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C15H17N7OS/c16-4-7-22-9-13(20-21-22)14(23)18-6-3-12-10-24-15(19-12)11-2-1-5-17-8-11/h1-2,5,8-10H,3-4,6-7,16H2,(H,18,23)
• InChIKey: XWWCYXFXCWZIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.728783
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8197598
• LogD (pH = 7.4): -1.9797506
• Log P: 0.19226125
• Molar Refractivity: 111.8142 cm^3
• Polarizability: 34.70735 Å^3
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.36
• LOG S: -2.71
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 7