1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidin-3-yl)piperazine

• ChemBase ID: 366282
• Molecular Formular: C20H29N5
• Molecular Mass: 339.47776
• Monoisotopic Mass: 339.24229595
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CCN(CC1)C1CCNC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCN(CC1)C1CNCC1)C
• InChI: InChI=1S/C20H29N5/c1-15-3-4-16(2)19(11-15)20-17(12-22-23-20)14-24-7-9-25(10-8-24)18-5-6-21-13-18/h3-4,11-12,18,21H,5-10,13-14H2,1-2H3,(H,22,23)
• InChIKey: DICINTIOMJWEMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidin-3-yl)piperazine
• IUPAC Traditional name: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidin-3-yl)piperazine
• Synonyms: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-pyrrolidin-3-ylpiperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.486712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.902859
• LogD (pH = 7.4): -0.9161175
• Log P: 2.7096632
• Molar Refractivity: 104.4758 cm^3
• Polarizability: 41.372704 Å^3
• Polar Surface Area: 47.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.36
• LOG S: -1.83
• Polar Surface Area: 47.19 Å^2
• Rotatable Bonds: 4