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

• ChemBase ID: 499013
• Molecular Formular: C16H21ClN6O2
• Molecular Mass: 364.82994
• Monoisotopic Mass: 364.14145162
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CCn2ncc(c2)Cl)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C16H21ClN6O2/c17-13-8-20-23(10-13)6-3-15(25)21-5-1-2-12(9-21)16-19-4-7-22(16)11-14(18)24/h4,7-8,10,12H,1-3,5-6,9,11H2,(H2,18,24)
• InChIKey: UCBBWLIIEUTWGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.686827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9440204
• LogD (pH = 7.4): -0.33914962
• Log P: -0.31452277
• Molar Refractivity: 104.007 cm^3
• Polarizability: 35.6476 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: -0.19
• LOG S: -3.01
• Polar Surface Area: 99.04 Å^2
• Rotatable Bonds: 6