1-(2-aminoethyl)-N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 383268
• Molecular Formular: C15H19N7O
• Molecular Mass: 313.35766
• Monoisotopic Mass: 313.16510826
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1cc2nc(n(c2cc1)C)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C15H19N7O/c1-10-18-12-7-11(3-4-14(12)21(10)2)8-17-15(23)13-9-22(6-5-16)20-19-13/h3-4,7,9H,5-6,8,16H2,1-2H3,(H,17,23)
• InChIKey: YUMYXLGXTWMZRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.674811
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6180835
• LogD (pH = 7.4): -2.1528728
• Log P: 0.040885005
• Molar Refractivity: 97.7318 cm^3
• Polarizability: 33.50444 Å^3
• Polar Surface Area: 103.65 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: -0.46
• LOG S: -2.4
• Polar Surface Area: 103.65 Å^2