ethyl 1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-5-({methyl[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 580764
• Molecular Formular: C26H32N6O3
• Molecular Mass: 476.57068
• Monoisotopic Mass: 476.25358891
• SMILES: n1(c(c(cn1)C(=O)OCC)CN(C(c1c(nn(c1C)C)C)C)C)c1cc(=O)n(c2c1cccc2)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CN(C(c1c(C)nn(c1C)C)C)C)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C26H32N6O3/c1-8-35-26(34)20-14-27-32(22-13-24(33)30(6)21-12-10-9-11-19(21)22)23(20)15-29(5)17(3)25-16(2)28-31(7)18(25)4/h9-14,17H,8,15H2,1-7H3
• InChIKey: RLLUOQUUNWJRLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-5-({methyl[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-({methyl[1-(trimethylpyrazol-4-yl)ethyl]amino}methyl)pyrazole-4-carboxylate
• Synonyms: ethyl 1-(1-methyl-2-oxo-1,2-dihydro-4-quinolinyl)-5-({methyl[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-1H-pyrazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4218595
• LogD (pH = 7.4): 2.1906855
• Log P: 2.2185678
• Molar Refractivity: 159.8576 cm^3
• Polarizability: 51.23752 Å^3
• Polar Surface Area: 85.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.25
• LOG S: -3.87
• Polar Surface Area: 87.18 Å^2
• Rotatable Bonds: 6