N,1-dimethyl-N-{2-phenyl-1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 589176
• Molecular Formular: C22H26N6O2S
• Molecular Mass: 438.54584
• Monoisotopic Mass: 438.1837951
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3nsnc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)C(=O)c1nsnc1)Cc1ccccc1)C
• InChI: InChI=1S/C22H26N6O2S/c1-26-11-10-18(24-26)21(29)27(2)20(14-16-6-4-3-5-7-16)17-8-12-28(13-9-17)22(30)19-15-23-31-25-19/h3-7,10-11,15,17,20H,8-9,12-14H2,1-2H3
• InChIKey: UWYPIKSDZAFZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-N-{2-phenyl-1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N,1-dimethyl-N-{2-phenyl-1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethyl}pyrazole-3-carboxamide
• Synonyms: N,1-dimethyl-N-{2-phenyl-1-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinyl]ethyl}-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4946263
• LogD (pH = 7.4): 2.4946277
• Log P: 2.4946277
• Molar Refractivity: 132.114 cm^3
• Polarizability: 44.77308 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.34
• LOG S: -4.1
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6