1-(3-methylpyridin-2-yl)-4-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase ID: 541222
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H21N5OS/c1-13-4-3-7-20-18(13)23-8-10-24(11-9-23)19(25)16-12-15(21-22-16)17-6-5-14(2)26-17/h3-7,12H,8-11H2,1-2H3,(H,21,22)
• InChIKey: XBZSVANCCYTKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.966666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.420655
• LogD (pH = 7.4): 3.4534557
• Log P: 3.5799541
• Molar Refractivity: 104.9515 cm^3
• Polarizability: 39.59063 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.27
• LOG S: -2.96
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3