2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 737834
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)Cn1nc(cc1N)C
• InChI: InChI=1S/C16H21N5O/c1-12-10-15(17)21(19-12)11-16(22)20-9-5-3-7-14(20)13-6-2-4-8-18-13/h2,4,6,8,10,14H,3,5,7,9,11,17H2,1H3
• InChIKey: NWNLBTSNONHEJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethanone
• Synonyms: 3-methyl-1-[2-oxo-2-(2-pyridin-2-ylpiperidin-1-yl)ethyl]-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5247093
• LogD (pH = 7.4): 0.5613508
• Log P: 0.5618289
• Molar Refractivity: 95.0276 cm^3
• Polarizability: 32.10061 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.8
• LOG S: -0.77
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3