1-[(2,5-dimethoxyphenyl)methyl]-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperazine

• ChemBase ID: 538640
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(C(=O)N2CCN(Cc3c(ccc(c3)OC)OC)CC2)cn(nc1)C(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCN(CC1)C(=O)c1cnn(c1)C(C)C)OC
• InChI: InChI=1S/C20H28N4O3/c1-15(2)24-14-17(12-21-24)20(25)23-9-7-22(8-10-23)13-16-11-18(26-3)5-6-19(16)27-4/h5-6,11-12,14-15H,7-10,13H2,1-4H3
• InChIKey: STTPNLYXUSJQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,5-dimethoxyphenyl)methyl]-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperazine
• IUPAC Traditional name: 1-[(2,5-dimethoxyphenyl)methyl]-4-(1-isopropylpyrazole-4-carbonyl)piperazine
• Synonyms: 1-(2,5-dimethoxybenzyl)-4-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1540313
• LogD (pH = 7.4): 1.7139076
• Log P: 1.7287314
• Molar Refractivity: 116.5897 cm^3
• Polarizability: 40.058594 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.02
• LOG S: -2.79
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6