1-(propan-2-yl)-N-[4-(pyridin-2-yl)butyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 410514
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCCCc1ncccc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCCCCc1ccccn1
• InChI: InChI=1S/C16H22N4O/c1-13(2)20-12-14(11-19-20)16(21)18-10-6-4-8-15-7-3-5-9-17-15/h3,5,7,9,11-13H,4,6,8,10H2,1-2H3,(H,18,21)
• InChIKey: YAWZJKLDAONENM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-N-[4-(pyridin-2-yl)butyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-[4-(pyridin-2-yl)butyl]pyrazole-4-carboxamide
• Synonyms: 1-isopropyl-N-[4-(2-pyridinyl)butyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.418402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4746951
• LogD (pH = 7.4): 1.800803
• Log P: 1.8073204
• Molar Refractivity: 94.0928 cm^3
• Polarizability: 31.403883 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -1.44
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7