2-amino-1-{4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase ID: 483721
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: c1(C(C(=O)N2CCN(Cc3c(ccc(c3)OC)OC)CC2)N)c([nH]nc1C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCN(CC1)C(=O)C(c1c(C)n[nH]c1C)N)OC
• InChI: InChI=1S/C20H29N5O3/c1-13-18(14(2)23-22-13)19(21)20(26)25-9-7-24(8-10-25)12-15-11-16(27-3)5-6-17(15)28-4/h5-6,11,19H,7-10,12,21H2,1-4H3,(H,22,23)
• InChIKey: ZRVTXCQCHSLFNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-{4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 2-amino-1-{4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
• Synonyms: 2-[4-(2,5-dimethoxybenzyl)piperazin-1-yl]-1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.927892
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0096564
• LogD (pH = 7.4): 0.016199842
• Log P: 0.32072902
• Molar Refractivity: 108.9946 cm^3
• Polarizability: 41.713802 Å^3
• Polar Surface Area: 96.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.2
• LOG S: -3.05
• Polar Surface Area: 96.71 Å^2
• Rotatable Bonds: 6