5-(2H-1,3-benzodioxole-5-carbonyl)-1-(cyclopropylmethyl)-N-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 634433
• Molecular Formular: C21H24N4O4
• Molecular Mass: 396.43966
• Monoisotopic Mass: 396.17975527
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2c(OCO2)cc1)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)OCO2)CC1CC1
• InChI: InChI=1S/C21H24N4O4/c1-2-22-20(26)19-15-11-24(8-7-16(15)25(23-19)10-13-3-4-13)21(27)14-5-6-17-18(9-14)29-12-28-17/h5-6,9,13H,2-4,7-8,10-12H2,1H3,(H,22,26)
• InChIKey: UIBRMBYLGMSQAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxole-5-carbonyl)-1-(cyclopropylmethyl)-N-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(2H-1,3-benzodioxole-5-carbonyl)-1-(cyclopropylmethyl)-N-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-(1,3-benzodioxol-5-ylcarbonyl)-1-(cyclopropylmethyl)-N-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.001695
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3755442
• LogD (pH = 7.4): 1.3755449
• Log P: 1.3755449
• Molar Refractivity: 117.8039 cm^3
• Polarizability: 39.967293 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.56
• LOG S: -4.71
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4