N-(1-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 477553
• Molecular Formular: C22H26N6O2
• Molecular Mass: 406.48084
• Monoisotopic Mass: 406.2117241
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCC(n3c(NC(=O)C)ccn3)CC2)cc1
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H26N6O2/c1-15-14-16(2)27(25-15)19-6-4-18(5-7-19)22(30)26-12-9-20(10-13-26)28-21(8-11-23-28)24-17(3)29/h4-8,11,14,20H,9-10,12-13H2,1-3H3,(H,24,29)
• InChIKey: JTSWMIVJXIPNNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: N-(2-{1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperidin-4-yl}pyrazol-3-yl)acetamide
• Synonyms: N-(1-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.613112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2513423
• LogD (pH = 7.4): 1.2527144
• Log P: 1.2527322
• Molar Refractivity: 127.5734 cm^3
• Polarizability: 43.530296 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.23
• LOG S: -6.82
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4