1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 791520
• Molecular Formular: C19H23N7O2
• Molecular Mass: 381.43162
• Monoisotopic Mass: 381.19132301
• SMILES: c1(C(=O)N2CCN(CCn3ncnc3)CC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H23N7O2/c1-28-16-4-2-3-15(11-16)18-17(12-21-23-18)19(27)25-8-5-24(6-9-25)7-10-26-14-20-13-22-26/h2-4,11-14H,5-10H2,1H3,(H,21,23)
• InChIKey: AIMMTVMNYMVXMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• Synonyms: 1-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6092825
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.17082311
• LogD (pH = 7.4): 0.7926524
• Log P: 0.84100753
• Molar Refractivity: 118.0612 cm^3
• Polarizability: 40.734596 Å^3
• Polar Surface Area: 92.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.53
• LOG S: -2.84
• Polar Surface Area: 92.17 Å^2
• Rotatable Bonds: 6