N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 380128
• Molecular Formular: C19H17N5O
• Molecular Mass: 331.37118
• Monoisotopic Mass: 331.14331019
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)c1ccc(c2n[nH]cc2)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H17N5O/c1-12(18-22-16-4-2-3-5-17(16)23-18)21-19(25)14-8-6-13(7-9-14)15-10-11-20-24-15/h2-12H,1H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: FQSGFKHBQFEWPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.401873
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.927782
• LogD (pH = 7.4): 3.0358608
• Log P: 3.037484
• Molar Refractivity: 95.8287 cm^3
• Polarizability: 38.54822 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.49
• LOG S: -3.74
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4