4-methanesulfonyl-2-({4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-1,2,3-triazol-1-yl}methyl)morpholine

• ChemBase ID: 580816
• Molecular Formular: C15H18N6O4S
• Molecular Mass: 378.40622
• Monoisotopic Mass: 378.11102409
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(c3oc(c4n[nH]cc4)cc3)c2)OCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCOC(C1)Cn1nnc(c1)c1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C15H18N6O4S/c1-26(22,23)21-6-7-24-11(9-21)8-20-10-13(18-19-20)15-3-2-14(25-15)12-4-5-16-17-12/h2-5,10-11H,6-9H2,1H3,(H,16,17)
• InChIKey: SOIPDJSVWKCHGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-2-({4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-1,2,3-triazol-1-yl}methyl)morpholine
• IUPAC Traditional name: 4-methanesulfonyl-2-({4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1,2,3-triazol-1-yl}methyl)morpholine
• Synonyms: 4-(methylsulfonyl)-2-({4-[5-(1H-pyrazol-3-yl)-2-furyl]-1H-1,2,3-triazol-1-yl}methyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0734005
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.047352947
• LogD (pH = 7.4): -0.04734359
• Log P: -0.047342543
• Molar Refractivity: 103.4386 cm^3
• Polarizability: 38.230175 Å^3
• Polar Surface Area: 119.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.39
• LOG S: -2.29
• Polar Surface Area: 119.14 Å^2
• Rotatable Bonds: 4