4-[2-(4-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-1H-pyrazol-1-yl)ethyl]morpholine

• ChemBase ID: 747343
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(cn(nc1)CCN1CCOCC1)c1ccc(cc1)OCCN1CCCC1
• Canonical SMILES: O1CCN(CC1)CCn1ncc(c1)c1ccc(cc1)OCCN1CCCC1
• InChI: InChI=1S/C21H30N4O2/c1-2-8-23(7-1)13-16-27-21-5-3-19(4-6-21)20-17-22-25(18-20)10-9-24-11-14-26-15-12-24/h3-6,17-18H,1-2,7-16H2
• InChIKey: SDRRYHMRABSQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-1H-pyrazol-1-yl)ethyl]morpholine
• IUPAC Traditional name: 4-[2-(4-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}pyrazol-1-yl)ethyl]morpholine
• Synonyms: 4-(2-{4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrazol-1-yl}ethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.5544417
• LogD (pH = 7.4): 0.43077236
• Log P: 2.115246
• Molar Refractivity: 119.2145 cm^3
• Polarizability: 43.079983 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.14
• LOG S: -2.72
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 8