2-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase ID: 600996
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: n1(C2CN(C(=O)C3CN(CC(=O)N)CCC3)C2)nc(cc1C)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C16H25N5O2/c1-11-6-12(2)21(18-11)14-8-20(9-14)16(23)13-4-3-5-19(7-13)10-15(17)22/h6,13-14H,3-5,7-10H2,1-2H3,(H2,17,22)
• InChIKey: LPRSMVZFVCAHLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC Traditional name: 2-{3-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl}acetamide
• Synonyms: 2-(3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]carbonyl}-1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9836035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9090152
• LogD (pH = 7.4): -1.2323391
• Log P: -0.82060766
• Molar Refractivity: 98.1732 cm^3
• Polarizability: 33.43428 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.19
• LOG S: -2.68
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 4