N-(3-methoxyphenyl)-1-{2-[(2-methylpropyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 736641
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: c1(nnn(c1)CCNCC(C)C)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1nnn(c1)CCNCC(C)C
• InChI: InChI=1S/C16H23N5O2/c1-12(2)10-17-7-8-21-11-15(19-20-21)16(22)18-13-5-4-6-14(9-13)23-3/h4-6,9,11-12,17H,7-8,10H2,1-3H3,(H,18,22)
• InChIKey: BDBHBUDJCRZFHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-1-{2-[(2-methylpropyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-1-{2-[(2-methylpropyl)amino]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[2-(isobutylamino)ethyl]-N-(3-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.447735
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.99916595
• LogD (pH = 7.4): -0.3021366
• Log P: 2.0486414
• Molar Refractivity: 101.4117 cm^3
• Polarizability: 33.9024 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.56
• LOG S: -2.86
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6