N'-(3-ethylphenyl)-N-[4-(1H-pyrazol-1-yl)butan-2-yl]butanediamide

• ChemBase ID: 776220
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: n1(nccc1)CCC(NC(=O)CCC(=O)Nc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NC(CCn1cccn1)C
• InChI: InChI=1S/C19H26N4O2/c1-3-16-6-4-7-17(14-16)22-19(25)9-8-18(24)21-15(2)10-13-23-12-5-11-20-23/h4-7,11-12,14-15H,3,8-10,13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: GHKDDNXEWBTDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-ethylphenyl)-N-[4-(1H-pyrazol-1-yl)butan-2-yl]butanediamide
• IUPAC Traditional name: N'-(3-ethylphenyl)-N-[4-(pyrazol-1-yl)butan-2-yl]succinamide
• Synonyms: N-(3-ethylphenyl)-N'-[1-methyl-3-(1H-pyrazol-1-yl)propyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.161397
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.116522
• LogD (pH = 7.4): 2.1166563
• Log P: 2.1166582
• Molar Refractivity: 110.452 cm^3
• Polarizability: 37.474457 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.58
• LOG S: -3.9
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 9