N-(1-cycloheptylpiperidin-3-yl)-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 370880
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: c1(C(=O)NC2CN(C3CCCCCC3)CCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C17H28N4O/c1-20-16(10-11-18-20)17(22)19-14-7-6-12-21(13-14)15-8-4-2-3-5-9-15/h10-11,14-15H,2-9,12-13H2,1H3,(H,19,22)
• InChIKey: WBELQTDPZVFKFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptylpiperidin-3-yl)-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(1-cycloheptylpiperidin-3-yl)-2-methylpyrazole-3-carboxamide
• Synonyms: N-(1-cycloheptyl-3-piperidinyl)-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.534025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1966034
• LogD (pH = 7.4): 0.24160424
• Log P: 2.1234715
• Molar Refractivity: 99.6595 cm^3
• Polarizability: 33.90508 Å^3
• Polar Surface Area: 50.16 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: 2.89
• LOG S: -3.64
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3