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

• ChemBase ID: 354857
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCc1c([nH]nc1C)C)CC
• Canonical SMILES: CCc1nc2c(n1C(C(=O)NCc1c(C)n[nH]c1C)CC)cccc2
• InChI: InChI=1S/C19H25N5O/c1-5-16(19(25)20-11-14-12(3)22-23-13(14)4)24-17-10-8-7-9-15(17)21-18(24)6-2/h7-10,16H,5-6,11H2,1-4H3,(H,20,25)(H,22,23)
• InChIKey: WINNMYRBFQYLKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.815087
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1093862
• LogD (pH = 7.4): 2.6376905
• Log P: 2.6523726
• Molar Refractivity: 98.7954 cm^3
• Polarizability: 38.589165 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.18
• LOG S: -4.39
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6