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

• ChemBase ID: 532899
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c1(nnn(c1)CCN)C(=O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C18H23N7O/c1-14-20-9-12-24(14)10-7-16(15-5-3-2-4-6-15)21-18(26)17-13-25(11-8-19)23-22-17/h2-6,9,12-13,16H,7-8,10-11,19H2,1H3,(H,21,26)
• InChIKey: RJPAHHXZMHZJAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.819258
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4552226
• LogD (pH = 7.4): -1.8592396
• Log P: 0.5576045
• Molar Refractivity: 110.4007 cm^3
• Polarizability: 37.530792 Å^3
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.07
• LOG S: -3.03
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 8