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

• ChemBase ID: 696914
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: c1(nnn(c1)CCN)C(=O)NCCCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C17H23N7O/c1-11-5-6-13-16(12(11)2)21-15(20-13)4-3-8-19-17(25)14-10-24(9-7-18)23-22-14/h5-6,10H,3-4,7-9,18H2,1-2H3,(H,19,25)(H,20,21)
• InChIKey: PGLBXMOBFPFJDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.679909
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3440888
• LogD (pH = 7.4): -0.8743532
• Log P: 1.3198274
• Molar Refractivity: 107.2582 cm^3
• Polarizability: 37.191 Å^3
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.44
• LOG S: -2.06
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 7