2,2-dimethyl-N-(1-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase ID: 407129
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CCC(n2c(NC(=O)C(C)(C)C)ccn2)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C23H30N4O2/c1-23(2,3)22(29)25-20-9-12-24-27(20)17-10-13-26(14-11-17)21(28)19-15-18(19)16-7-5-4-6-8-16/h4-9,12,17-19H,10-11,13-15H2,1-3H3,(H,25,29)/t18-,19+/m0/s1
• InChIKey: KLAKZRVZVQEYPJ-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-(1-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-(2-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}pyrazol-3-yl)propanamide
• Synonyms: 2,2-dimethyl-N-[1-(1-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-4-piperidinyl)-1H-pyrazol-5-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3784485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9818892
• LogD (pH = 7.4): 2.981962
• Log P: 2.9819634
• Molar Refractivity: 124.5452 cm^3
• Polarizability: 43.460827 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: 1.49
• LOG S: -6.3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5