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

• ChemBase ID: 367125
• Molecular Formular: C22H26N6O3
• Molecular Mass: 422.48024
• Monoisotopic Mass: 422.20663872
• SMILES: c12c(nn(c1CCN(C(=O)c1n[nH]c(c1)C)C2)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)c1n[nH]c(c1)C)CC
• InChI: InChI=1S/C22H26N6O3/c1-4-28-19-9-10-27(22(30)18-11-14(2)24-25-18)13-17(19)20(26-28)21(29)23-12-15-5-7-16(31-3)8-6-15/h5-8,11H,4,9-10,12-13H2,1-3H3,(H,23,29)(H,24,25)
• InChIKey: NNOJRSXOJQIBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8782
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.428124
• LogD (pH = 7.4): 1.4279908
• Log P: 1.4281317
• Molar Refractivity: 129.6359 cm^3
• Polarizability: 43.37648 Å^3
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.67
• LOG S: -6.15
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 4