4-{4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}morpholine

• ChemBase ID: 560820
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1(ncc(c1)c1nc(N2CCOCC2)ncc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1ccnc(n1)N1CCOCC1
• InChI: InChI=1S/C18H19N5O2/c1-24-17-5-3-2-4-16(17)23-13-14(12-20-23)15-6-7-19-18(21-15)22-8-10-25-11-9-22/h2-7,12-13H,8-11H2,1H3
• InChIKey: LUWRVMMQUOXCDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}morpholine
• IUPAC Traditional name: 4-{4-[1-(2-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl}morpholine
• Synonyms: 4-{4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5779393
• LogD (pH = 7.4): 2.5792708
• Log P: 2.5792878
• Molar Refractivity: 95.7605 cm^3
• Polarizability: 37.565453 Å^3
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.71
• LOG S: -3.98
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 4