N-{1-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide

• ChemBase ID: 697919
• Molecular Formular: C20H24ClFN4O2
• Molecular Mass: 406.8815632
• Monoisotopic Mass: 406.15718193
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(cc(cc2)F)Cl)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1Cl)F)C
• InChI: InChI=1S/C20H24ClFN4O2/c1-13(2)11-19(27)24-18-5-8-23-26(18)15-6-9-25(10-7-15)20(28)16-4-3-14(22)12-17(16)21/h3-5,8,12-13,15H,6-7,9-11H2,1-2H3,(H,24,27)
• InChIKey: URLJSYDSANULMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide
• IUPAC Traditional name: N-{2-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]pyrazol-3-yl}-3-methylbutanamide
• Synonyms: N-{1-[1-(2-chloro-4-fluorobenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5198145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0147777
• LogD (pH = 7.4): 3.014851
• Log P: 3.0148523
• Molar Refractivity: 118.2682 cm^3
• Polarizability: 40.082336 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -6.77
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4