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

• ChemBase ID: 649411
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1n(ccn1)Cc1ccccc1)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(Cc1nccn1Cc1ccccc1)C
• InChI: InChI=1S/C17H21N7O/c1-22(17(25)15-12-24(9-7-18)21-20-15)13-16-19-8-10-23(16)11-14-5-3-2-4-6-14/h2-6,8,10,12H,7,9,11,13,18H2,1H3
• InChIKey: ULYZNUZPDCHWHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9773486
• LogD (pH = 7.4): -1.6530316
• Log P: 0.5344077
• Molar Refractivity: 106.1717 cm^3
• Polarizability: 35.69099 Å^3
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.12
• LOG S: -2.03
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 7