1-(2-aminoethyl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 728209
• Molecular Formular: C11H19N5O3
• Molecular Mass: 269.30026
• Monoisotopic Mass: 269.14878949
• SMILES: c1(nnn(c1)CCN)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: NCCn1nnc(c1)C(=O)N[C@H]1COC[C@@H]1OCC
• InChI: InChI=1S/C11H19N5O3/c1-2-19-10-7-18-6-9(10)13-11(17)8-5-16(4-3-12)15-14-8/h5,9-10H,2-4,6-7,12H2,1H3,(H,13,17)/t9-,10-/m0/s1
• InChIKey: XMGCEUIPWYONQQ-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.78155
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.105686
• LogD (pH = 7.4): -3.2776241
• Log P: -1.105721
• Molar Refractivity: 79.0783 cm^3
• Polarizability: 26.058157 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.36
• LOG S: -0.46
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 6