1-(cyclopropylmethyl)-5-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-N-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 853233
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1c(onc1C)C)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1c(C)noc1C)CC1CC1
• InChI: InChI=1S/C20H27N5O3/c1-4-21-20(27)19-16-11-24(18(26)9-15-12(2)23-28-13(15)3)8-7-17(16)25(22-19)10-14-5-6-14/h14H,4-11H2,1-3H3,(H,21,27)
• InChIKey: PEPVJOPTORUQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-N-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-N-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(cyclopropylmethyl)-5-[(3,5-dimethyl-4-isoxazolyl)acetyl]-N-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.001778
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42790565
• LogD (pH = 7.4): 0.42795306
• Log P: 0.42795378
• Molar Refractivity: 117.2716 cm^3
• Polarizability: 39.073788 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.47
• LOG S: -5.03
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 5