2-(3,4-dichlorophenyl)-4-(3-propyl-1H-pyrazole-4-carbonyl)morpholine

• ChemBase ID: 454092
• Molecular Formular: C17H19Cl2N3O2
• Molecular Mass: 368.25766
• Monoisotopic Mass: 367.08543222
• SMILES: c1(C(=O)N2CC(c3cc(c(cc3)Cl)Cl)OCC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H19Cl2N3O2/c1-2-3-15-12(9-20-21-15)17(23)22-6-7-24-16(10-22)11-4-5-13(18)14(19)8-11/h4-5,8-9,16H,2-3,6-7,10H2,1H3,(H,20,21)
• InChIKey: DNTSTCXOBXATHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-4-(3-propyl-1H-pyrazole-4-carbonyl)morpholine
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-4-(3-propyl-1H-pyrazole-4-carbonyl)morpholine
• Synonyms: 2-(3,4-dichlorophenyl)-4-[(3-propyl-1H-pyrazol-4-yl)carbonyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.445668
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6255763
• LogD (pH = 7.4): 3.6256852
• Log P: 3.625726
• Molar Refractivity: 95.4035 cm^3
• Polarizability: 36.174343 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -4.5
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4