N-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide

• ChemBase ID: 561113
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: c1(cc(nn1C)c1cnccc1)NC(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)Nc1cc(nn1C)c1cccnc1
• InChI: InChI=1S/C20H23N7O/c1-15-5-3-7-18(22-15)26-9-11-27(12-10-26)20(28)23-19-13-17(24-25(19)2)16-6-4-8-21-14-16/h3-8,13-14H,9-12H2,1-2H3,(H,23,28)
• InChIKey: GGIQPMKKLYACPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-[2-methyl-5-(pyridin-3-yl)pyrazol-3-yl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide
• Synonyms: 4-(6-methylpyridin-2-yl)-N-(1-methyl-3-pyridin-3-yl-1H-pyrazol-5-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.164305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3749772
• LogD (pH = 7.4): 1.6980171
• Log P: 1.9037122
• Molar Refractivity: 119.4518 cm^3
• Polarizability: 41.363995 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -2.71
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3