3-(2H-1,3-benzodioxol-5-yl)-5-{spiro[2.4]heptane-1-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 495206
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c12c(n[nH]c2CCN(C(=O)C2C3(C2)CCCC3)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1CC21CCCC2)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23N3O3/c25-20(15-10-21(15)6-1-2-7-21)24-8-5-16-14(11-24)19(23-22-16)13-3-4-17-18(9-13)27-12-26-17/h3-4,9,15H,1-2,5-8,10-12H2,(H,22,23)
• InChIKey: CSRQQJDAYFZQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-5-{spiro[2.4]heptane-1-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-5-{spiro[2.4]heptane-1-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-(spiro[2.4]hept-1-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6253986
• LogD (pH = 7.4): 2.625491
• Log P: 2.625492
• Molar Refractivity: 100.2106 cm^3
• Polarizability: 39.818306 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -4.19
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 2