1-methyl-3-(propan-2-yl)-N-[4-(pyridin-2-yl)butyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 690483
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCCCc1ncccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCCCc1ccccn1
• InChI: InChI=1S/C17H24N4O/c1-13(2)15-12-16(21(3)20-15)17(22)19-11-7-5-9-14-8-4-6-10-18-14/h4,6,8,10,12-13H,5,7,9,11H2,1-3H3,(H,19,22)
• InChIKey: NTVMOSVKOSBMBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(propan-2-yl)-N-[4-(pyridin-2-yl)butyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-isopropyl-2-methyl-N-[4-(pyridin-2-yl)butyl]pyrazole-3-carboxamide
• Synonyms: 3-isopropyl-1-methyl-N-[4-(2-pyridinyl)butyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9961408
• LogD (pH = 7.4): 2.322313
• Log P: 2.328831
• Molar Refractivity: 98.5958 cm^3
• Polarizability: 33.165806 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: 1.54
• LOG S: -1.41
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7