N-{[1-(dimethylamino)cycloheptyl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 680605
• Molecular Formular: C18H32N4O
• Molecular Mass: 320.47288
• Monoisotopic Mass: 320.25761166
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC1(N(C)C)CCCCCC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCC1(CCCCCC1)N(C)C
• InChI: InChI=1S/C18H32N4O/c1-5-10-15-13-16(22(4)20-15)17(23)19-14-18(21(2)3)11-8-6-7-9-12-18/h13H,5-12,14H2,1-4H3,(H,19,23)
• InChIKey: FWTWPADPNMNMIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(dimethylamino)cycloheptyl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[1-(dimethylamino)cycloheptyl]methyl}-2-methyl-5-propylpyrazole-3-carboxamide
• Synonyms: N-{[1-(dimethylamino)cycloheptyl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.419362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.54071075
• LogD (pH = 7.4): 0.69986343
• Log P: 2.8581505
• Molar Refractivity: 106.1573 cm^3
• Polarizability: 36.39353 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -3.71
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6