1-[(3-methylpyridin-2-yl)methyl]-4-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperazine

• ChemBase ID: 449984
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(c(n[nH]c1)c1sccc1)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(c1c[nH]nc1c1cccs1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H21N5OS/c1-14-4-2-6-20-16(14)13-23-7-9-24(10-8-23)19(25)15-12-21-22-18(15)17-5-3-11-26-17/h2-6,11-12H,7-10,13H2,1H3,(H,21,22)
• InChIKey: AINQVXSIYDMVIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.091791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8167527
• LogD (pH = 7.4): 2.3133574
• Log P: 2.3344595
• Molar Refractivity: 103.2961 cm^3
• Polarizability: 40.05662 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.81
• LOG S: -1.27
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4