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

• ChemBase ID: 321462
• Molecular Formular: C20H22N6O3S
• Molecular Mass: 426.49208
• Monoisotopic Mass: 426.14740959
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2nsnc2)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1nsnc1)CCOc1ccccc1
• InChI: InChI=1S/C20H22N6O3S/c27-19(9-13-29-16-4-2-1-3-5-16)23-18-6-10-21-26(18)15-7-11-25(12-8-15)20(28)17-14-22-30-24-17/h1-6,10,14-15H,7-9,11-13H2,(H,23,27)
• InChIKey: UBMVJGLPTVUKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469342
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3581259
• LogD (pH = 7.4): 1.3581991
• Log P: 1.3582004
• Molar Refractivity: 124.5362 cm^3
• Polarizability: 42.091194 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.21
• LOG S: -5.5
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7