N-{2-[4-(dimethylamino)phenyl]ethyl}-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 767713
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: n1c(cc[nH]1)c1ccc(C(=O)NCCc2ccc(N(C)C)cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H22N4O/c1-24(2)18-9-3-15(4-10-18)11-13-21-20(25)17-7-5-16(6-8-17)19-12-14-22-23-19/h3-10,12,14H,11,13H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: HZQZKCURWGFDNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(dimethylamino)phenyl]ethyl}-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-{2-[4-(dimethylamino)phenyl]ethyl}-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-{2-[4-(dimethylamino)phenyl]ethyl}-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38052
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4047053
• LogD (pH = 7.4): 3.5045664
• Log P: 3.506
• Molar Refractivity: 102.2809 cm^3
• Polarizability: 39.045677 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.88
• LOG S: -4.1
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6