2-(1H-1,3-benzodiazol-1-yl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase ID: 634181
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c1(C(NC(=O)Cn2cnc3c2cccc3)C)c([nH]nc1C)C
• Canonical SMILES: O=C(Cn1cnc2c1cccc2)NC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H19N5O/c1-10(16-11(2)19-20-12(16)3)18-15(22)8-21-9-17-13-6-4-5-7-14(13)21/h4-7,9-10H,8H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: FPEDJVHWPRTXRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide
• Synonyms: 2-(1H-benzimidazol-1-yl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.793063
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.87593454
• LogD (pH = 7.4): 1.1486118
• Log P: 1.1540605
• Molar Refractivity: 85.1287 cm^3
• Polarizability: 33.13934 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.57
• LOG S: -2.71
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4