[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 737609
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: n1(nc(c(c1C)CN(Cc1c(OC)cccc1)Cc1cnccc1)C)C(C)(C)C
• Canonical SMILES: COc1ccccc1CN(Cc1c(C)nn(c1C)C(C)(C)C)Cc1cccnc1
• InChI: InChI=1S/C24H32N4O/c1-18-22(19(2)28(26-18)24(3,4)5)17-27(15-20-10-9-13-25-14-20)16-21-11-7-8-12-23(21)29-6/h7-14H,15-17H2,1-6H3
• InChIKey: BAUVDUOOSZDURW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: 1-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methoxybenzyl)-N-(pyridin-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4890838
• LogD (pH = 7.4): 3.7052493
• Log P: 3.8009963
• Molar Refractivity: 130.5824 cm^3
• Polarizability: 45.815838 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.62
• LOG S: -2.85
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8