N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 617801
• Molecular Formular: C29H35N5O3
• Molecular Mass: 501.6199
• Monoisotopic Mass: 501.27399001
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)c1ccc(cc1)C)CCN(C)C
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cc(nn1C)C)CCN(C)C)c(n2)c1ccc(cc1)C)OC
• InChI: InChI=1S/C29H35N5O3/c1-19-8-10-21(11-9-19)27-22(17-23-25(36-6)12-13-26(37-7)28(23)30-27)18-34(15-14-32(3)4)29(35)24-16-20(2)31-33(24)5/h8-13,16-17H,14-15,18H2,1-7H3
• InChIKey: RMLJEMGNXDJMIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2,5-dimethylpyrazole-3-carboxamide
• Synonyms: N-{[5,8-dimethoxy-2-(4-methylphenyl)-3-quinolinyl]methyl}-N-[2-(dimethylamino)ethyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.028054
• LogD (pH = 7.4): 2.7840056
• Log P: 3.8823965
• Molar Refractivity: 157.587 cm^3
• Polarizability: 58.221325 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.91
• LOG S: -3.7
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 6