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

• ChemBase ID: 856433
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c12c(n(nc1CO)CC)CCN(C2)Cc1c2c(non2)ccc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1cccc2c1non2)CC
• InChI: InChI=1S/C16H19N5O2/c1-2-21-15-6-7-20(9-12(15)14(10-22)17-21)8-11-4-3-5-13-16(11)19-23-18-13/h3-5,22H,2,6-10H2,1H3
• InChIKey: JIRLGECEAYWYJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.012167
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7816201
• LogD (pH = 7.4): 0.6443477
• Log P: 0.8191167
• Molar Refractivity: 98.5333 cm^3
• Polarizability: 33.513042 Å^3
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.44
• LOG S: -0.85
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 4