2-(2-acetyl-1H-1,3-benzodiazol-1-yl)-N-(1-benzyl-1H-pyrazol-3-yl)acetamide

• ChemBase ID: 752285
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: n1(c(nc2c1cccc2)C(=O)C)CC(=O)Nc1nn(cc1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1c(nc2c1cccc2)C(=O)C)Nc1ccn(n1)Cc1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-15(27)21-22-17-9-5-6-10-18(17)26(21)14-20(28)23-19-11-12-25(24-19)13-16-7-3-2-4-8-16/h2-12H,13-14H2,1H3,(H,23,24,28)
• InChIKey: MERZPKFPRLLWQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-acetyl-1H-1,3-benzodiazol-1-yl)-N-(1-benzyl-1H-pyrazol-3-yl)acetamide
• IUPAC Traditional name: 2-(2-acetyl-1,3-benzodiazol-1-yl)-N-(1-benzylpyrazol-3-yl)acetamide
• Synonyms: 2-(2-acetyl-1H-benzimidazol-1-yl)-N-(1-benzyl-1H-pyrazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.334227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0762904
• LogD (pH = 7.4): 3.0773857
• Log P: 3.0774484
• Molar Refractivity: 117.9366 cm^3
• Polarizability: 41.03056 Å^3
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -4.34
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6