N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 695650
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: n1(ncc(c1)CCNC(=O)c1cc(n2cnnc2)ccc1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H18N6O/c27-20(17-5-4-8-19(11-17)25-14-22-23-15-25)21-10-9-16-12-24-26(13-16)18-6-2-1-3-7-18/h1-8,11-15H,9-10H2,(H,21,27)
• InChIKey: KBFAPTUZCGMNDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[2-(1-phenylpyrazol-4-yl)ethyl]-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.226391
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9490521
• LogD (pH = 7.4): 1.9492257
• Log P: 1.9492278
• Molar Refractivity: 115.927 cm^3
• Polarizability: 39.721268 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -3.42
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6