5-[2-(4-chloro-2-methylphenoxy)acetyl]-N-cyclopentyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 769538
• Molecular Formular: C22H27ClN4O3
• Molecular Mass: 430.92778
• Monoisotopic Mass: 430.17716842
• SMILES: c12c(nn(c1CCN(C2)C(=O)COc1c(cc(cc1)Cl)C)C)C(=O)NC1CCCC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H27ClN4O3/c1-14-11-15(23)7-8-19(14)30-13-20(28)27-10-9-18-17(12-27)21(25-26(18)2)22(29)24-16-5-3-4-6-16/h7-8,11,16H,3-6,9-10,12-13H2,1-2H3,(H,24,29)
• InChIKey: KQUMUFWMAXDZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-chloro-2-methylphenoxy)acetyl]-N-cyclopentyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[2-(4-chloro-2-methylphenoxy)acetyl]-N-cyclopentyl-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-[(4-chloro-2-methylphenoxy)acetyl]-N-cyclopentyl-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.11081
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7498226
• LogD (pH = 7.4): 2.7498233
• Log P: 2.7498233
• Molar Refractivity: 126.8972 cm^3
• Polarizability: 43.850914 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.82
• LOG S: -6.25
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5