3-phenyl-N-{1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase ID: 468614
• Molecular Formular: C22H24N6O2
• Molecular Mass: 404.46496
• Monoisotopic Mass: 404.19607404
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2nccnc2)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1cnccn1)CCc1ccccc1
• InChI: InChI=1S/C22H24N6O2/c29-21(7-6-17-4-2-1-3-5-17)26-20-8-11-25-28(20)18-9-14-27(15-10-18)22(30)19-16-23-12-13-24-19/h1-5,8,11-13,16,18H,6-7,9-10,14-15H2,(H,26,29)
• InChIKey: HRQMZIAZRRDISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-N-{1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide
• IUPAC Traditional name: 3-phenyl-N-{2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}propanamide
• Synonyms: 3-phenyl-N-{1-[1-(2-pyrazinylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518038
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0653212
• LogD (pH = 7.4): 1.0653949
• Log P: 1.0653961
• Molar Refractivity: 124.1076 cm^3
• Polarizability: 42.58961 Å^3
• Polar Surface Area: 93.01 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: 0.2
• LOG S: -6.0
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6