4-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2,2-dimethylpropyl}morpholine

• ChemBase ID: 689528
• Molecular Formular: C18H32N4O
• Molecular Mass: 320.47288
• Monoisotopic Mass: 320.25761166
• SMILES: n1(nc(cc1C)C)C1CN(CC(CN2CCOCC2)(C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C18H32N4O/c1-15-11-16(2)22(19-15)17-5-6-21(12-17)14-18(3,4)13-20-7-9-23-10-8-20/h11,17H,5-10,12-14H2,1-4H3
• InChIKey: SPSDQSVCARDOSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2,2-dimethylpropyl}morpholine
• IUPAC Traditional name: 4-{3-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2,2-dimethylpropyl}morpholine
• Synonyms: 4-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2,2-dimethylpropyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4974272
• LogD (pH = 7.4): -0.5360056
• Log P: 1.5306627
• Molar Refractivity: 106.0066 cm^3
• Polarizability: 36.808086 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.97
• LOG S: -2.21
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5