1-(2-aminoethyl)-N-[2-(quinolin-8-yloxy)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 374754
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(nnn(c1)CCN)C(=O)NCCOc1c2ncccc2ccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C16H18N6O2/c17-6-9-22-11-13(20-21-22)16(23)19-8-10-24-14-5-1-3-12-4-2-7-18-15(12)14/h1-5,7,11H,6,8-10,17H2,(H,19,23)
• InChIKey: SABKOLBHJXXLON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[2-(quinolin-8-yloxy)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[2-(quinolin-8-yloxy)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[2-(quinolin-8-yloxy)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.70394
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5158029
• LogD (pH = 7.4): -1.6867291
• Log P: 0.48511717
• Molar Refractivity: 99.3448 cm^3
• Polarizability: 34.80549 Å^3
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.7
• LOG S: -2.29
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 7