methyl 4-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 785662
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C18H24N4O2/c1-13-6-4-5-7-16(13)22-9-8-21(14(2)11-22)12-15-10-19-20-17(15)18(23)24-3/h4-7,10,14H,8-9,11-12H2,1-3H3,(H,19,20)
• InChIKey: GTVILDUMKCYXDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• Synonyms: methyl 4-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]methyl}-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.970567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0008583
• LogD (pH = 7.4): 3.0192122
• Log P: 3.07639
• Molar Refractivity: 95.95 cm^3
• Polarizability: 35.914375 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -2.41
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5