1-(2-aminoethyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 686450
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C16H22N6O/c17-6-9-22-12-15(19-20-22)16(23)18-11-13-4-3-5-14(10-13)21-7-1-2-8-21/h3-5,10,12H,1-2,6-9,11,17H2,(H,18,23)
• InChIKey: GMZBCNPZDAXMLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-(3-pyrrolidin-1-ylbenzyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.713473
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1716352
• LogD (pH = 7.4): -1.2514262
• Log P: 0.92172736
• Molar Refractivity: 101.4535 cm^3
• Polarizability: 33.45189 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.03
• LOG S: -2.78
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6