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

• ChemBase ID: 781109
• Molecular Formular: C15H17N7O
• Molecular Mass: 311.34178
• Monoisotopic Mass: 311.1494582
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1c(n2nccc2)cccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C15H17N7O/c16-6-9-21-11-13(19-20-21)15(23)17-10-12-4-1-2-5-14(12)22-8-3-7-18-22/h1-5,7-8,11H,6,9-10,16H2,(H,17,23)
• InChIKey: GIQDECYZYZUMMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-{[2-(pyrazol-1-yl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[2-(1H-pyrazol-1-yl)benzyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.682584
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5063095
• LogD (pH = 7.4): -1.6781092
• Log P: 0.49370453
• Molar Refractivity: 97.8456 cm^3
• Polarizability: 32.750072 Å^3
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.33
• LOG S: -2.5
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 6