N-cyclopentyl-5-(1-methyl-1H-pyrazole-5-carbonyl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 619222
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: c12c(nn(c1CCN(C(=O)c1n(ncc1)C)C2)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1ccnn1C)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C21H30N6O2/c1-14(2)12-27-17-9-11-26(21(29)18-8-10-22-25(18)3)13-16(17)19(24-27)20(28)23-15-6-4-5-7-15/h8,10,14-15H,4-7,9,11-13H2,1-3H3,(H,23,28)
• InChIKey: XTXYOIIQRPGEKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-5-(1-methyl-1H-pyrazole-5-carbonyl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopentyl-1-(2-methylpropyl)-5-(2-methylpyrazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-cyclopentyl-1-isobutyl-5-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.105564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.561777
• LogD (pH = 7.4): 1.5617923
• Log P: 1.5617925
• Molar Refractivity: 134.2847 cm^3
• Polarizability: 41.577312 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.81
• LOG S: -5.87
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4