5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 464353
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: c12c(n[nH]c2)CCN(C1)CC1Cc2c(OCC1)cccc2
• Canonical SMILES: c1ccc2c(c1)CC(CCO2)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C17H21N3O/c1-2-4-17-14(3-1)9-13(6-8-21-17)11-20-7-5-16-15(12-20)10-18-19-16/h1-4,10,13H,5-9,11-12H2,(H,18,19)
• InChIKey: QQUPTXOOAUVXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.784202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28123426
• LogD (pH = 7.4): 1.4874312
• Log P: 2.4800103
• Molar Refractivity: 84.1917 cm^3
• Polarizability: 32.049377 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -2.77
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 2