5-(butan-2-yl)-1-ethyl-N-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 635767
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c12c(nn(c1CCN(C2)C(CC)C)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: CCC(N1CCc2c(C1)c(nn2CC)C(=O)NCc1ccc(cc1)OC)C
• InChI: InChI=1S/C21H30N4O2/c1-5-15(3)24-12-11-19-18(14-24)20(23-25(19)6-2)21(26)22-13-16-7-9-17(27-4)10-8-16/h7-10,15H,5-6,11-14H2,1-4H3,(H,22,26)
• InChIKey: KHHSSRUVZRVTLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(butan-2-yl)-1-ethyl-N-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-(sec-butyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-sec-butyl-1-ethyl-N-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.106968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38894656
• LogD (pH = 7.4): 2.1379278
• Log P: 2.7533727
• Molar Refractivity: 119.9205 cm^3
• Polarizability: 41.135735 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.99
• LOG S: -4.32
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4