4-(3-cyano-1H-pyrazol-4-yl)benzamide

• ChemBase ID: 690637
• Molecular Formular: C11H8N4O
• Molecular Mass: 212.20742
• Monoisotopic Mass: 212.0698109
• SMILES: c1(c(n[nH]c1)C#N)c1ccc(C(=O)N)cc1
• Canonical SMILES: N#Cc1n[nH]cc1c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C11H8N4O/c12-5-10-9(6-14-15-10)7-1-3-8(4-2-7)11(13)16/h1-4,6H,(H2,13,16)(H,14,15)
• InChIKey: ZTBHQSDBFARLFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-cyano-1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: 4-(3-cyano-1H-pyrazol-4-yl)benzamide
• Synonyms: 4-(3-cyano-1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0172405
• LogD (pH = 7.4): 1.0172418
• Log P: 1.017242
• Molar Refractivity: 59.3096 cm^3
• Polarizability: 22.756649 Å^3
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.11
• LOG S: -2.42
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 2