1-(2-aminoethyl)-N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 556293
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: c1(nnn(c1)CCN)C(=O)N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2
• Canonical SMILES: NCCn1nnc(c1)C(=O)N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2
• InChI: InChI=1S/C16H20N6O2/c1-10(23)18-13-8-11-4-2-3-5-12(11)15(13)19-16(24)14-9-22(7-6-17)21-20-14/h2-5,9,13,15H,6-8,17H2,1H3,(H,18,23)(H,19,24)/t13-,15-/m1/s1
• InChIKey: UNIWAQBTNOZINL-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-1-(2-aminoethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.351151
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.4108107
• LogD (pH = 7.4): -2.582923
• Log P: -0.41082853
• Molar Refractivity: 99.5275 cm^3
• Polarizability: 33.548477 Å^3
• Polar Surface Area: 114.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.69
• LOG S: -2.31
• Polar Surface Area: 114.93 Å^2
• Rotatable Bonds: 5