1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 754633
• Molecular Formular: C17H19Cl2N3O2
• Molecular Mass: 368.25766
• Monoisotopic Mass: 367.08543222
• SMILES: N1(C(=O)CCCn2nccc2)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)CCCn1cccn1
• InChI: InChI=1S/C17H19Cl2N3O2/c18-14-5-4-13(11-15(14)19)16-12-21(9-10-24-16)17(23)3-1-7-22-8-2-6-20-22/h2,4-6,8,11,16H,1,3,7,9-10,12H2
• InChIKey: LOLWHWTWMVCYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(pyrazol-1-yl)butan-1-one
• Synonyms: 2-(3,4-dichlorophenyl)-4-[4-(1H-pyrazol-1-yl)butanoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8188655
• LogD (pH = 7.4): 2.819
• Log P: 2.8190017
• Molar Refractivity: 105.0829 cm^3
• Polarizability: 36.453426 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.27
• LOG S: -4.68
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5