4-{[2-chloro-5-(1H-pyrazol-1-yl)phenyl]formamido}-N,4-dimethylpentanamide

• ChemBase ID: 495130
• Molecular Formular: C17H21ClN4O2
• Molecular Mass: 348.82724
• Monoisotopic Mass: 348.13530361
• SMILES: c1(C(=O)NC(CCC(=O)NC)(C)C)cc(n2nccc2)ccc1Cl
• Canonical SMILES: CNC(=O)CCC(NC(=O)c1cc(ccc1Cl)n1cccn1)(C)C
• InChI: InChI=1S/C17H21ClN4O2/c1-17(2,8-7-15(23)19-3)21-16(24)13-11-12(5-6-14(13)18)22-10-4-9-20-22/h4-6,9-11H,7-8H2,1-3H3,(H,19,23)(H,21,24)
• InChIKey: QGGXYUVVMIZYLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-chloro-5-(1H-pyrazol-1-yl)phenyl]formamido}-N,4-dimethylpentanamide
• IUPAC Traditional name: 4-{[2-chloro-5-(pyrazol-1-yl)phenyl]formamido}-N,4-dimethylpentanamide
• Synonyms: 2-chloro-N-[1,1-dimethyl-4-(methylamino)-4-oxobutyl]-5-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915521
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8549105
• LogD (pH = 7.4): 1.8549669
• Log P: 1.8549677
• Molar Refractivity: 94.5145 cm^3
• Polarizability: 36.229183 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: 0.89
• LOG S: -2.5
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6