2-[4-(1H-pyrazol-1-yl)phenyl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase ID: 420253
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: n1(nccc1)c1ccc(C(N2CCN(Cc3cscc3)CC2)C(=O)O)cc1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)n1cccn1)N1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C20H22N4O2S/c25-20(26)19(17-2-4-18(5-3-17)24-8-1-7-21-24)23-11-9-22(10-12-23)14-16-6-13-27-15-16/h1-8,13,15,19H,9-12,14H2,(H,25,26)
• InChIKey: YLSORUQZQXGYOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-pyrazol-1-yl)phenyl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: [4-(pyrazol-1-yl)phenyl][4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid
• Synonyms: [4-(1H-pyrazol-1-yl)phenyl][4-(3-thienylmethyl)piperazin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3073435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4166559
• LogD (pH = 7.4): 0.2819884
• Log P: 0.42705846
• Molar Refractivity: 106.5608 cm^3
• Polarizability: 41.36506 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.22
• LOG S: -5.95
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6