2-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 864442
• Molecular Formular: C17H23ClN4O
• Molecular Mass: 334.84372
• Monoisotopic Mass: 334.15603906
• SMILES: c1(C(=O)NCC(CN(C)C)(C)C)cc(n2nccc2)ccc1Cl
• Canonical SMILES: CN(CC(CNC(=O)c1cc(ccc1Cl)n1cccn1)(C)C)C
• InChI: InChI=1S/C17H23ClN4O/c1-17(2,12-21(3)4)11-19-16(23)14-10-13(6-7-15(14)18)22-9-5-8-20-22/h5-10H,11-12H2,1-4H3,(H,19,23)
• InChIKey: GSMDVJHGRNPNIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: 2-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(pyrazol-1-yl)benzamide
• Synonyms: 2-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 1.65
• LOG S: -3.05

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.71234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.54331046
• LogD (pH = 7.4): 0.87431747
• Log P: 2.7877047
• Molar Refractivity: 94.8434 cm^3
• Polarizability: 36.52597 Å^3
• Polar Surface Area: 50.16 Å^2