3-(4-chloro-1H-pyrazol-1-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 560541
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: n1n(cc(c1)Cl)CCC(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C18H23ClN4O2/c19-16-14-20-23(15-16)7-6-18(24)22-10-8-21(9-11-22)12-13-25-17-4-2-1-3-5-17/h1-5,14-15H,6-13H2
• InChIKey: OOJDNPUMGHYXIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-pyrazol-1-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4-chloropyrazol-1-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
• Synonyms: 1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-(2-phenoxyethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.59387875
• LogD (pH = 7.4): 1.7666095
• Log P: 1.8517253
• Molar Refractivity: 108.7681 cm^3
• Polarizability: 37.902283 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -4.1
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7