1,3-dimethyl-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 646474
• Molecular Formular: C28H31N5O2S
• Molecular Mass: 501.64304
• Monoisotopic Mass: 501.21984626
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)cc(cc2)C)c1sccc1)CCCN1C(=O)CCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)c1cccs1)CN(C(=O)c1cc(nn1C)C)CCCN1CCCC1=O
• InChI: InChI=1S/C28H31N5O2S/c1-19-9-10-23-21(15-19)17-22(27(29-23)25-7-5-14-36-25)18-33(13-6-12-32-11-4-8-26(32)34)28(35)24-16-20(2)30-31(24)3/h5,7,9-10,14-17H,4,6,8,11-13,18H2,1-3H3
• InChIKey: RSPBQYSWSXNVRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2,5-dimethyl-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-3-carboxamide
• Synonyms: 1,3-dimethyl-N-{[6-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4880526
• LogD (pH = 7.4): 3.4887354
• Log P: 3.488744
• Molar Refractivity: 153.5824 cm^3
• Polarizability: 56.296276 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.14
• LOG S: -5.74
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 8