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

• ChemBase ID: 614736
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c2c(non2)ccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c2c1CN(CC2)Cc1cccc2c1non2
• InChI: InChI=1S/C20H19N5O2/c1-26-18-8-3-2-6-14(18)20-15-12-25(10-9-16(15)21-22-20)11-13-5-4-7-17-19(13)24-27-23-17/h2-8H,9-12H2,1H3,(H,21,22)
• InChIKey: BVUQMRZCOAECEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.174688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9419699
• LogD (pH = 7.4): 2.5649781
• Log P: 2.899915
• Molar Refractivity: 103.5024 cm^3
• Polarizability: 40.935635 Å^3
• Polar Surface Area: 80.07 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: 3.08
• LOG S: -3.45
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 4