2-{4-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}pyrazine

• ChemBase ID: 705805
• Molecular Formular: C17H18N6OS
• Molecular Mass: 354.42942
• Monoisotopic Mass: 354.12628023
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCN(c2nccnc2)CC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C17H18N6OS/c1-12-2-3-15(25-12)13-10-14(21-20-13)17(24)23-8-6-22(7-9-23)16-11-18-4-5-19-16/h2-5,10-11H,6-9H2,1H3,(H,20,21)
• InChIKey: NEYRIUSUOKAJTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}pyrazine
• IUPAC Traditional name: 2-{4-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]piperazin-1-yl}pyrazine
• Synonyms: 2-(4-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-1-piperazinyl)pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.962919
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8486022
• LogD (pH = 7.4): 1.8374276
• Log P: 1.8488604
• Molar Refractivity: 97.7534 cm^3
• Polarizability: 36.94471 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.24
• LOG S: -3.3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3