N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 410541
• Molecular Formular: C19H24N8O
• Molecular Mass: 380.44686
• Monoisotopic Mass: 380.20730743
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C19H24N8O/c28-19(17-14-27(25-23-17)11-10-26-8-6-20-7-9-26)21-12-16-13-22-24-18(16)15-4-2-1-3-5-15/h1-5,13-14,20H,6-12H2,(H,21,28)(H,22,24)
• InChIKey: ZDYGWYKQGOVYFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 3
• Log P: 0.26
• LOG S: -3.51
• Polar Surface Area: 103.76 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.58162
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1219144
• LogD (pH = 7.4): -0.79927367
• Log P: 1.0248457
• Molar Refractivity: 118.7602 cm^3
• Polarizability: 41.58258 Å^3
• Polar Surface Area: 103.76 Å^2
• Rotatable Bonds: 7