5-(2H-1,3-benzodioxole-5-carbonyl)-3-(2,5-dimethylfuran-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 712520
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: c12c(c3c(oc(c3)C)C)n[nH]c2CCN(C1)C(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1oc(c(c1)c1n[nH]c2c1CN(CC2)C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H19N3O4/c1-11-7-14(12(2)27-11)19-15-9-23(6-5-16(15)21-22-19)20(24)13-3-4-17-18(8-13)26-10-25-17/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,21,22)
• InChIKey: QTYLKBHHTYEAQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxole-5-carbonyl)-3-(2,5-dimethylfuran-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(2H-1,3-benzodioxole-5-carbonyl)-3-(2,5-dimethylfuran-3-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(1,3-benzodioxol-5-ylcarbonyl)-3-(2,5-dimethyl-3-furyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.63805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2267187
• LogD (pH = 7.4): 2.2267601
• Log P: 2.2267609
• Molar Refractivity: 99.8712 cm^3
• Polarizability: 38.17844 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.73
• LOG S: -4.19
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 2