3-(4-chloro-1H-pyrazol-1-yl)-1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 428901
• Molecular Formular: C15H17Cl2N5O
• Molecular Mass: 354.23438
• Monoisotopic Mass: 353.08101555
• SMILES: n1n(cc(c1)Cl)CCC(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C15H17Cl2N5O/c16-12-1-2-14(18-9-12)20-5-7-21(8-6-20)15(23)3-4-22-11-13(17)10-19-22/h1-2,9-11H,3-8H2
• InChIKey: OSBSNYVGDZELHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-pyrazol-1-yl)-1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4-chloropyrazol-1-yl)-1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: 1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-(5-chloro-2-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0473993
• LogD (pH = 7.4): 2.0792036
• Log P: 2.0796256
• Molar Refractivity: 101.6758 cm^3
• Polarizability: 34.2041 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.2
• LOG S: -3.66
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4