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

• ChemBase ID: 558668
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)Cc1cc2nc([nH]c2cc1)C
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)Cc1ccc2c(c1)nc([nH]2)C)C
• InChI: InChI=1S/C18H23N5O/c1-5-23-12(3)15(11(2)22-23)10-19-18(24)9-14-6-7-16-17(8-14)21-13(4)20-16/h6-8H,5,9-10H2,1-4H3,(H,19,24)(H,20,21)
• InChIKey: BYFHUPPPKASPDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.676363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.51867586
• LogD (pH = 7.4): 1.2468177
• Log P: 1.2771231
• Molar Refractivity: 105.4415 cm^3
• Polarizability: 36.66154 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.12
• LOG S: -2.53
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5