(1R,3S)-N1,N1,2,2,3-pentamethyl-N3-{[2-(1H-pyrazol-1-yl)phenyl]methyl}cyclopentane-1,3-dicarboxamide

• ChemBase ID: 748801
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: C1([C@@](C(=O)NCc2c(n3nccc3)cccc2)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)NCc1ccccc1n1cccn1)N(C)C
• InChI: InChI=1S/C22H30N4O2/c1-21(2)17(19(27)25(4)5)11-12-22(21,3)20(28)23-15-16-9-6-7-10-18(16)26-14-8-13-24-26/h6-10,13-14,17H,11-12,15H2,1-5H3,(H,23,28)/t17-,22+/m0/s1
• InChIKey: NYBWSWDKLIAESC-HTAPYJJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-{[2-(1H-pyrazol-1-yl)phenyl]methyl}cyclopentane-1,3-dicarboxamide
• IUPAC Traditional name: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-{[2-(pyrazol-1-yl)phenyl]methyl}cyclopentane-1,3-dicarboxamide
• Synonyms: (1S*,3R*)-N~3~,N~3~,1,2,2-pentamethyl-N~1~-[2-(1H-pyrazol-1-yl)benzyl]-1,3-cyclopentanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.558336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6787894
• LogD (pH = 7.4): 2.6788468
• Log P: 2.6788476
• Molar Refractivity: 110.3183 cm^3
• Polarizability: 43.0307 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: 3
• H Donor: 1
• Log P: 1.93
• LOG S: -3.64
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5