2-({4-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)morpholine

• ChemBase ID: 355727
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: n1nc(cn1CC1OCCNC1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: C1COC(CN1)Cn1nnc(c1)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C17H20N6O/c1-3-14(11-22-7-2-5-19-22)9-15(4-1)17-13-23(21-20-17)12-16-10-18-6-8-24-16/h1-5,7,9,13,16,18H,6,8,10-12H2
• InChIKey: OSPZMAXNDQSBJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.095717
• LogD (pH = 7.4): 0.5888852
• Log P: 1.6825022
• Molar Refractivity: 113.0677 cm^3
• Polarizability: 35.990173 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.17
• LOG S: -1.72
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 5