(3S)-3-{4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}azepan-2-one

• ChemBase ID: 624854
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n1(nnc(c1)c1c(n2nccc2)ccc(c1)OC)[C@@H]1C(=O)NCCCC1
• Canonical SMILES: COc1ccc(c(c1)c1nnn(c1)[C@H]1CCCCNC1=O)n1cccn1
• InChI: InChI=1S/C18H20N6O2/c1-26-13-6-7-16(23-10-4-9-20-23)14(11-13)15-12-24(22-21-15)17-5-2-3-8-19-18(17)25/h4,6-7,9-12,17H,2-3,5,8H2,1H3,(H,19,25)/t17-/m0/s1
• InChIKey: MCAZUAPQGGYDLE-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}azepan-2-one
• IUPAC Traditional name: (3S)-3-{4-[5-methoxy-2-(pyrazol-1-yl)phenyl]-1,2,3-triazol-1-yl}azepan-2-one
• Synonyms: (3S)-3-{4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.605667
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9384351
• LogD (pH = 7.4): 1.9384912
• Log P: 1.9384922
• Molar Refractivity: 107.5983 cm^3
• Polarizability: 38.337105 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.26
• LOG S: -3.3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 4