N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 350419
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(CC1CN(C(=O)C1)C(C)(C)C)C
• Canonical SMILES: O=C1CC(CN1C(C)(C)C)CN(C(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C20H26N4O3/c1-20(2,3)24-12-13(9-18(24)26)11-23(4)19(27)16-10-15(21-22-16)14-7-5-6-8-17(14)25/h5-8,10,13,25H,9,11-12H2,1-4H3,(H,21,22)
• InChIKey: DQKDONGZPGZXHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-5-(2-hydroxyphenyl)-N-methyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[(1-tert-butyl-5-oxo-3-pyrrolidinyl)methyl]-3-(2-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.805491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4111667
• LogD (pH = 7.4): 1.394808
• Log P: 1.4113882
• Molar Refractivity: 104.2402 cm^3
• Polarizability: 40.42814 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.16
• LOG S: -2.49
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5