N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase ID: 857873
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: n12c(c(cn1)CNC(=O)CN1Cc3c(OCC1)cccc3)cccc2
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCc1cnn2c1cccc2
• InChI: InChI=1S/C19H20N4O2/c24-19(20-11-16-12-21-23-8-4-3-6-17(16)23)14-22-9-10-25-18-7-2-1-5-15(18)13-22/h1-8,12H,9-11,13-14H2,(H,20,24)
• InChIKey: GXLWZSSOCVLFOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC Traditional name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide
• Synonyms: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.944675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88558424
• LogD (pH = 7.4): 1.7025725
• Log P: 1.7345735
• Molar Refractivity: 106.4309 cm^3
• Polarizability: 37.2682 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.59
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4