N-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 470267
• Molecular Formular: C28H29ClN4O2
• Molecular Mass: 489.00846
• Monoisotopic Mass: 488.19790387
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)cc1c(c2)CCC1)c1ccc(cc1)Cl)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(nn1C)C)Cc1cc2cc3CCCc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C28H29ClN4O2/c1-18-13-26(32(2)31-18)28(34)33(11-12-35-3)17-23-15-22-14-20-5-4-6-21(20)16-25(22)30-27(23)19-7-9-24(29)10-8-19/h7-10,13-16H,4-6,11-12,17H2,1-3H3
• InChIKey: TXNCGYDBXLAQNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2,5-dimethylpyrazole-3-carboxamide
• Synonyms: N-{[2-(4-chlorophenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2178273
• LogD (pH = 7.4): 5.230267
• Log P: 5.2304277
• Molar Refractivity: 150.3298 cm^3
• Polarizability: 55.22133 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.22
• LOG S: -6.5
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6