2-methoxy-2-phenyl-N-{1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

• ChemBase ID: 436905
• Molecular Formular: C20H22N6O3S
• Molecular Mass: 426.49208
• Monoisotopic Mass: 426.14740959
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2nsnc2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1nsnc1
• InChI: InChI=1S/C20H22N6O3S/c1-29-18(14-5-3-2-4-6-14)19(27)23-17-7-10-21-26(17)15-8-11-25(12-9-15)20(28)16-13-22-30-24-16/h2-7,10,13,15,18H,8-9,11-12H2,1H3,(H,23,27)
• InChIKey: DLOIRGXETQSALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7076845
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3665222
• LogD (pH = 7.4): 1.3665891
• Log P: 1.3665919
• Molar Refractivity: 124.686 cm^3
• Polarizability: 42.099434 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.64
• LOG S: -4.84
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 5