1-(2-aminoethyl)-N-{[4-(butan-2-yloxy)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 518575
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1ccc(OC(CC)C)cc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1ccc(cc1)OC(CC)C
• InChI: InChI=1S/C16H23N5O2/c1-3-12(2)23-14-6-4-13(5-7-14)10-18-16(22)15-11-21(9-8-17)20-19-15/h4-7,11-12H,3,8-10,17H2,1-2H3,(H,18,22)
• InChIKey: WEUMKPAIRPDEKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-{[4-(butan-2-yloxy)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-{[4-(sec-butoxy)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-(4-sec-butoxybenzyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727959
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4538409
• LogD (pH = 7.4): -0.62573665
• Log P: 1.5461202
• Molar Refractivity: 99.6385 cm^3
• Polarizability: 33.719524 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -2.44
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 8