4-(2-{4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}ethyl)morpholine

• ChemBase ID: 502789
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: n1(ncc(c2nnn(c2)CCN2CCOCC2)c1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1nnn(c1)CCN1CCOCC1
• InChI: InChI=1S/C18H22N6O2/c1-25-18-5-3-2-4-17(18)24-13-15(12-19-24)16-14-23(21-20-16)7-6-22-8-10-26-11-9-22/h2-5,12-14H,6-11H2,1H3
• InChIKey: UGRRQULJZGXMDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}ethyl)morpholine
• IUPAC Traditional name: 4-(2-{4-[1-(2-methoxyphenyl)pyrazol-4-yl]-1,2,3-triazol-1-yl}ethyl)morpholine
• Synonyms: 4-(2-{4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}ethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.36577094
• LogD (pH = 7.4): 1.6617324
• Log P: 1.781597
• Molar Refractivity: 110.0011 cm^3
• Polarizability: 39.28004 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.58
• LOG S: -2.12
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6