3-(2H-1,3-benzodioxol-5-yl)-5-[(2E)-4-methylpent-2-en-1-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 862165
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c12c(n[nH]c1CCN(C2)C/C=C/C(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(/C=C/CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H23N3O2/c1-13(2)4-3-8-22-9-7-16-15(11-22)19(21-20-16)14-5-6-17-18(10-14)24-12-23-17/h3-6,10,13H,7-9,11-12H2,1-2H3,(H,20,21)/b4-3+
• InChIKey: FAVQLQYDJFEVGB-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-5-[(2E)-4-methylpent-2-en-1-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-5-[(2E)-4-methylpent-2-en-1-yl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-[(2E)-4-methyl-2-penten-1-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3951
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0913484
• LogD (pH = 7.4): 2.8404732
• Log P: 3.4557965
• Molar Refractivity: 96.1025 cm^3
• Polarizability: 37.608624 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.81
• LOG S: -3.77
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3