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

• ChemBase ID: 832193
• Molecular Formular: C18H21ClN4O3
• Molecular Mass: 376.83734
• Monoisotopic Mass: 376.13021823
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)CCn2ncc(c2)Cl)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C18H21ClN4O3/c1-26-16-5-3-2-4-15(16)18(25)22-10-8-21(9-11-22)17(24)6-7-23-13-14(19)12-20-23/h2-5,12-13H,6-11H2,1H3
• InChIKey: SNZYXMPUQGVPKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1310583
• LogD (pH = 7.4): 1.131073
• Log P: 1.1310732
• Molar Refractivity: 109.6208 cm^3
• Polarizability: 37.423916 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.21
• LOG S: -2.98
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5