[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 493066
• Molecular Formular: C25H29N5O
• Molecular Mass: 415.53066
• Monoisotopic Mass: 415.23721057
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNCc1c(n(nc1C)CC)C)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CNCc1c(C)nn(c1C)CC)c1ccccc1
• InChI: InChI=1S/C25H29N5O/c1-5-29-19(3)24(18(2)27-29)16-26-15-21-17-30(22-11-7-6-8-12-22)28-25(21)20-10-9-13-23(14-20)31-4/h6-14,17,26H,5,15-16H2,1-4H3
• InChIKey: QQSSOFWHWZNNSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]({[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl})amine
• Synonyms: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5285834
• LogD (pH = 7.4): 3.202745
• Log P: 4.33289
• Molar Refractivity: 136.9009 cm^3
• Polarizability: 49.676018 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.59
• LOG S: -6.05
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 6