1-(pyridin-3-ylmethyl)-4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine

• ChemBase ID: 541490
• Molecular Formular: C23H29N5O3
• Molecular Mass: 423.50806
• Monoisotopic Mass: 423.22703981
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1CCN(Cc2cnccc2)CC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H29N5O3/c1-29-20-11-18(12-21(30-2)23(20)31-3)22-19(14-25-26-22)16-28-9-7-27(8-10-28)15-17-5-4-6-24-13-17/h4-6,11-14H,7-10,15-16H2,1-3H3,(H,25,26)
• InChIKey: QPRCGDXLMPIMAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)-4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)-4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• Synonyms: 1-(3-pyridinylmethyl)-4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443787
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.19180435
• LogD (pH = 7.4): 1.5517334
• Log P: 2.1328087
• Molar Refractivity: 120.9477 cm^3
• Polarizability: 47.706158 Å^3
• Polar Surface Area: 75.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.84
• LOG S: -1.21
• Polar Surface Area: 75.74 Å^2
• Rotatable Bonds: 5