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

• ChemBase ID: 724320
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C16H19N7O/c17-6-9-23-12-15(20-21-23)16(24)18-10-13-4-1-2-5-14(13)11-22-8-3-7-19-22/h1-5,7-8,12H,6,9-11,17H2,(H,18,24)
• InChIKey: XOJJQOYWNRTEEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.698432
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4398625
• LogD (pH = 7.4): -1.6116112
• Log P: 0.5602192
• Molar Refractivity: 112.9999 cm^3
• Polarizability: 33.845493 Å^3
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.5
• LOG S: -2.46
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 7