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

• ChemBase ID: 403675
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c12c([nH]nc1CO)CCN(C2)CC1Cc2c(OCC1)cccc2
• Canonical SMILES: OCc1n[nH]c2c1CN(CC2)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O2/c22-12-17-15-11-21(7-5-16(15)19-20-17)10-13-6-8-23-18-4-2-1-3-14(18)9-13/h1-4,13,22H,5-12H2,(H,19,20)
• InChIKey: HURGGDAVSXIDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.238468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2989407
• LogD (pH = 7.4): 0.47004524
• Log P: 1.4556085
• Molar Refractivity: 91.0511 cm^3
• Polarizability: 34.504387 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.92
• LOG S: -2.12
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 3