5-(2H-1,3-benzodioxol-4-ylmethyl)-3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 658586
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c2OCOc2ccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C21H21N3O3/c1-25-16-6-2-4-14(10-16)20-17-12-24(9-8-18(17)22-23-20)11-15-5-3-7-19-21(15)27-13-26-19/h2-7,10H,8-9,11-13H2,1H3,(H,22,23)
• InChIKey: AHWNJFDYQUVALI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-4-ylmethyl)-3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-4-ylmethyl)-3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(1,3-benzodioxol-4-ylmethyl)-3-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.348898
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3221172
• LogD (pH = 7.4): 2.8943279
• Log P: 3.1731257
• Molar Refractivity: 103.1925 cm^3
• Polarizability: 40.74142 Å^3
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.59
• LOG S: -3.41
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 3