2-(3,4-dichlorophenyl)-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]morpholine

• ChemBase ID: 695559
• Molecular Formular: C18H19Cl2N3O2
• Molecular Mass: 380.26836
• Monoisotopic Mass: 379.08543222
• SMILES: C1(C(=O)N2CC(c3cc(c(cc3)Cl)Cl)OCC2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C18H19Cl2N3O2/c19-14-3-2-13(10-15(14)20)16-11-22(8-9-25-16)17(24)18(4-5-18)12-23-7-1-6-21-23/h1-3,6-7,10,16H,4-5,8-9,11-12H2
• InChIKey: KESPFSZJVZHJAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]morpholine
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-4-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]morpholine
• Synonyms: 2-(3,4-dichlorophenyl)-4-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1654818
• LogD (pH = 7.4): 3.1656134
• Log P: 3.1656153
• Molar Refractivity: 107.6012 cm^3
• Polarizability: 37.569557 Å^3
• Polar Surface Area: 47.36 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: 3.06
• LOG S: -4.59
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4