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

• ChemBase ID: 511365
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(C)(C)C)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)C(C)(C)C)CC
• InChI: InChI=1S/C22H30N4O3/c1-6-26-18-11-12-25(21(28)22(2,3)4)14-17(18)19(24-26)20(27)23-13-15-7-9-16(29-5)10-8-15/h7-10H,6,11-14H2,1-5H3,(H,23,27)
• InChIKey: IDBLIOLNXWNAKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.483897
• LogD (pH = 7.4): 2.483898
• Log P: 2.4838982
• Molar Refractivity: 124.2027 cm^3
• Polarizability: 42.749405 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -4.68
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4