N-(1-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-fluorobenzamide

• ChemBase ID: 481312
• Molecular Formular: C21H24ClFN6O
• Molecular Mass: 430.9062632
• Monoisotopic Mass: 430.16841532
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(n2c(NC(=O)c3cc(F)ccc3)ccn2)CC1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C21H24ClFN6O/c1-14-18(20(22)27(2)26-14)13-28-10-7-17(8-11-28)29-19(6-9-24-29)25-21(30)15-4-3-5-16(23)12-15/h3-6,9,12,17H,7-8,10-11,13H2,1-2H3,(H,25,30)
• InChIKey: GTAVAURNSXYNJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.071173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44346955
• LogD (pH = 7.4): 2.0451157
• Log P: 2.3545485
• Molar Refractivity: 138.3291 cm^3
• Polarizability: 43.060234 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.45
• LOG S: -5.87
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5