N'-(adamantan-1-yl)-N-[1-(1H-pyrazol-1-yl)propan-2-yl]propanediamide

• ChemBase ID: 556838
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: C12(NC(=O)CC(=O)NC(Cn3nccc3)C)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CC(Cn1cccn1)NC(=O)CC(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H28N4O2/c1-13(12-23-4-2-3-20-23)21-17(24)8-18(25)22-19-9-14-5-15(10-19)7-16(6-14)11-19/h2-4,13-16H,5-12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: KLKNVSKQJAHNNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(adamantan-1-yl)-N-[1-(1H-pyrazol-1-yl)propan-2-yl]propanediamide
• IUPAC Traditional name: N'-(adamantan-1-yl)-N-[1-(pyrazol-1-yl)propan-2-yl]propanediamide
• Synonyms: N-1-adamantyl-N'-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.689161
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2397801
• LogD (pH = 7.4): 1.2399081
• Log P: 1.239912
• Molar Refractivity: 105.4536 cm^3
• Polarizability: 36.847668 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.9
• LOG S: -3.33
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6