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

• ChemBase ID: 652934
• Molecular Formular: C22H27FN6O
• Molecular Mass: 410.4877832
• Monoisotopic Mass: 410.22303773
• SMILES: c1(n(ncc1)C1CCN(Cc2c(nn(c2)CC)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C22H27FN6O/c1-3-28-15-18(16(2)26-28)14-27-11-8-20(9-12-27)29-21(7-10-24-29)25-22(30)17-5-4-6-19(23)13-17/h4-7,10,13,15,20H,3,8-9,11-12,14H2,1-2H3,(H,25,30)
• InChIKey: LBIXNSAMWTVEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.071177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16272402
• LogD (pH = 7.4): 1.6091646
• Log P: 2.392301
• Molar Refractivity: 138.2718 cm^3
• Polarizability: 42.949524 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.05
• LOG S: -5.57
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5