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

• ChemBase ID: 696934
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CCn2nc(cc2)C)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C17H24N6O2/c1-13-4-8-23(20-13)9-5-16(25)21-7-2-3-14(11-21)17-19-6-10-22(17)12-15(18)24/h4,6,8,10,14H,2-3,5,7,9,11-12H2,1H3,(H2,18,24)
• InChIKey: AMZSKXMRKKDGME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-3-yl}imidazol-1-yl)acetamide
• Synonyms: 2-(2-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.686827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.417755
• LogD (pH = 7.4): -0.8118375
• Log P: -0.7871973
• Molar Refractivity: 103.7937 cm^3
• Polarizability: 35.451298 Å^3
• Polar Surface Area: 99.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.67
• LOG S: -2.45
• Polar Surface Area: 99.04 Å^2
• Rotatable Bonds: 6