4-({ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 474027
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1c(n(nc1C)CC)C)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)Cc1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-7-25(14-20-16(3)23-26(8-2)18(20)5)15-21-17(4)24(6)27(22(21)28)19-12-10-9-11-13-19/h9-13H,7-8,14-15H2,1-6H3
• InChIKey: UHVOLPZNWABYPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-({ethyl[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}methyl)-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: 4-({ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.23786688
• LogD (pH = 7.4): 1.5276549
• Log P: 2.2393782
• Molar Refractivity: 127.0298 cm^3
• Polarizability: 43.315544 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.37
• LOG S: -3.15
• Polar Surface Area: 47.99 Å^2
• Rotatable Bonds: 7