1-(cyclopropylmethyl)-N-ethyl-5-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 638297
• Molecular Formular: C23H28N6O3
• Molecular Mass: 436.50682
• Monoisotopic Mass: 436.22228879
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCn1c(=O)[nH]c2c1cccc2)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)CCn1c(=O)[nH]c2c1cccc2)CC1CC1
• InChI: InChI=1S/C23H28N6O3/c1-2-24-22(31)21-16-14-27(11-9-18(16)29(26-21)13-15-7-8-15)20(30)10-12-28-19-6-4-3-5-17(19)25-23(28)32/h3-6,15H,2,7-14H2,1H3,(H,24,31)(H,25,32)
• InChIKey: AWPXKBPSLXRHGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-N-ethyl-5-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclopropylmethyl)-N-ethyl-5-[3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(cyclopropylmethyl)-N-ethyl-5-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.879324
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0268868
• LogD (pH = 7.4): 1.0268862
• Log P: 1.0268875
• Molar Refractivity: 132.6175 cm^3
• Polarizability: 44.81982 Å^3
• Polar Surface Area: 99.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.42
• LOG S: -5.71
• Polar Surface Area: 105.02 Å^2
• Rotatable Bonds: 6