2-(2-{1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 457041
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CCCc2c[nH]nc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H24N6O2/c18-15(24)12-23-8-6-19-17(23)14-4-2-7-22(11-14)16(25)5-1-3-13-9-20-21-10-13/h6,8-10,14H,1-5,7,11-12H2,(H2,18,24)(H,20,21)
• InChIKey: DBEADHQZMHLRNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl}imidazol-1-yl)acetamide
• Synonyms: 2-(2-{1-[4-(1H-pyrazol-4-yl)butanoyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.300002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8599806
• LogD (pH = 7.4): -0.25498247
• Log P: -0.23035395
• Molar Refractivity: 93.7118 cm^3
• Polarizability: 35.527733 Å^3
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.67
• LOG S: -2.45
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 7