1-(2-aminoethyl)-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 378980
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(nnn(c1)CCN)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C17H23N5O2/c18-9-10-22-11-15(20-21-22)17(23)19-14-7-4-8-16(14)24-12-13-5-2-1-3-6-13/h1-3,5-6,11,14,16H,4,7-10,12,18H2,(H,19,23)/t14-,16-/m1/s1
• InChIKey: IQKQSZNBTUIOSU-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.811169
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6691564
• LogD (pH = 7.4): -0.84111536
• Log P: 1.3308108
• Molar Refractivity: 102.0098 cm^3
• Polarizability: 34.849968 Å^3
• Polar Surface Area: 95.06 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: 0.34
• LOG S: -3.2
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 7