{5-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase ID: 827671
• Molecular Formular: C16H19Cl2N3O3
• Molecular Mass: 372.24636
• Monoisotopic Mass: 371.08034684
• SMILES: c12c([nH]nc1CO)CCN(C2)Cc1c(c(c(cc1Cl)OC)OC)Cl
• Canonical SMILES: COc1cc(Cl)c(c(c1OC)Cl)CN1CCc2c(C1)c(CO)n[nH]2
• InChI: InChI=1S/C16H19Cl2N3O3/c1-23-14-5-11(17)9(15(18)16(14)24-2)6-21-4-3-12-10(7-21)13(8-22)20-19-12/h5,22H,3-4,6-8H2,1-2H3,(H,19,20)
• InChIKey: JOHZWTCLIMBWAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC Traditional name: {5-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• Synonyms: [5-(2,6-dichloro-3,4-dimethoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.238132
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6669687
• LogD (pH = 7.4): 1.8778797
• Log P: 1.8813568
• Molar Refractivity: 95.0279 cm^3
• Polarizability: 36.16118 Å^3
• Polar Surface Area: 70.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.03
• LOG S: -2.64
• Polar Surface Area: 70.61 Å^2
• Rotatable Bonds: 5