1-(2-aminoethyl)-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 549574
• Molecular Formular: C12H19N7O
• Molecular Mass: 277.32556
• Monoisotopic Mass: 277.16510826
• SMILES: c1(nnn(c1)CCN)C(=O)NCCCn1c(ncc1)C
• Canonical SMILES: Cc1nccn1CCCNC(=O)c1cn(nn1)CCN
• InChI: InChI=1S/C12H19N7O/c1-10-14-5-8-18(10)6-2-4-15-12(20)11-9-19(7-3-13)17-16-11/h5,8-9H,2-4,6-7,13H2,1H3,(H,15,20)
• InChIKey: AGLKFHIWAFEJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[3-(2-methylimidazol-1-yl)propyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.733077
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.2394767
• LogD (pH = 7.4): -3.6434708
• Log P: -1.2266357
• Molar Refractivity: 86.1179 cm^3
• Polarizability: 27.985102 Å^3
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.14
• LOG S: -0.7
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 7