N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 696288
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1(C(C(=O)NCc2cn(nc2)Cc2ccccc2)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-2-17(23-10-6-9-20-23)18(24)19-11-16-12-21-22(14-16)13-15-7-4-3-5-8-15/h3-10,12,14,17H,2,11,13H2,1H3,(H,19,24)
• InChIKey: BDNBLHVWPVNSIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.133081
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2637432
• LogD (pH = 7.4): 2.2639134
• Log P: 2.2639155
• Molar Refractivity: 114.9114 cm^3
• Polarizability: 35.30357 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.37
• LOG S: -2.73
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7