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

• ChemBase ID: 394583
• Molecular Formular: C23H33N5O3
• Molecular Mass: 427.53982
• Monoisotopic Mass: 427.25833994
• SMILES: c12c(nn(c1CCN(C2)CC(=O)N(CC)CC)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)CN1CCc2c(C1)c(nn2CC)C(=O)NCc1ccc(cc1)OC)CC
• InChI: InChI=1S/C23H33N5O3/c1-5-27(6-2)21(29)16-26-13-12-20-19(15-26)22(25-28(20)7-3)23(30)24-14-17-8-10-18(31-4)11-9-17/h8-11H,5-7,12-16H2,1-4H3,(H,24,30)
• InChIKey: LINOAVZRSYXUMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.106933
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5672697
• LogD (pH = 7.4): 1.2666814
• Log P: 1.289476
• Molar Refractivity: 133.4265 cm^3
• Polarizability: 46.039803 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.38
• LOG S: -3.7
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5