1-(2-aminoethyl)-N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 459421
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c1(nnn(c1)CCN)C(=O)NCCCN1Cc2c(C1)cccc2
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C16H22N6O/c17-6-9-22-12-15(19-20-22)16(23)18-7-3-8-21-10-13-4-1-2-5-14(13)11-21/h1-2,4-5,12H,3,6-11,17H2,(H,18,23)
• InChIKey: GKDMHTJEAHLZBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.733241
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.921918
• LogD (pH = 7.4): -2.3950639
• Log P: 0.23771758
• Molar Refractivity: 100.923 cm^3
• Polarizability: 33.829304 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.53
• LOG S: -2.35
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 7