4-{[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperazine-2-carboxylic acid

• ChemBase ID: 372667
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)OC)CN1CC(N(CC1)C)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1n[nH]cc1CN1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C18H24N4O4/c1-21-6-7-22(11-14(21)18(23)24)10-13-9-19-20-17(13)12-4-5-15(25-2)16(8-12)26-3/h4-5,8-9,14H,6-7,10-11H2,1-3H3,(H,19,20)(H,23,24)
• InChIKey: QBRRNIVKQLZBKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperazine-2-carboxylic acid
• IUPAC Traditional name: 4-{[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperazine-2-carboxylic acid
• Synonyms: 4-{[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.37656203
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2564588
• LogD (pH = 7.4): -1.2677617
• Log P: -1.2552377
• Molar Refractivity: 97.8587 cm^3
• Polarizability: 38.84366 Å^3
• Polar Surface Area: 90.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.18
• LOG S: -4.05
• Polar Surface Area: 90.92 Å^2
• Rotatable Bonds: 6