N'-cycloheptyl-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylbutanediamide

• ChemBase ID: 773690
• Molecular Formular: C20H34N4O2
• Molecular Mass: 362.50956
• Monoisotopic Mass: 362.26817635
• SMILES: n1[nH]c(c(c1C)CCCN(C(=O)CCC(=O)NC1CCCCCC1)C)C
• Canonical SMILES: O=C(NC1CCCCCC1)CCC(=O)N(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C20H34N4O2/c1-15-18(16(2)23-22-15)11-8-14-24(3)20(26)13-12-19(25)21-17-9-6-4-5-7-10-17/h17H,4-14H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: NANYNWZVMASMTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cycloheptyl-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylbutanediamide
• IUPAC Traditional name: N'-cycloheptyl-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylsuccinamide
• Synonyms: N'-cycloheptyl-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylsuccinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093795
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9918727
• LogD (pH = 7.4): 1.9952741
• Log P: 1.9953177
• Molar Refractivity: 104.8839 cm^3
• Polarizability: 39.97478 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.33
• LOG S: -3.84
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 8