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

• ChemBase ID: 479125
• Molecular Formular: C21H23N5O3S
• Molecular Mass: 425.50402
• Monoisotopic Mass: 425.15216062
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2scnc2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cncs1
• InChI: InChI=1S/C21H23N5O3S/c1-29-19(15-5-3-2-4-6-15)20(27)24-18-7-10-23-26(18)16-8-11-25(12-9-16)21(28)17-13-22-14-30-17/h2-7,10,13-14,16,19H,8-9,11-12H2,1H3,(H,24,27)
• InChIKey: XDJWPCCUSKWBOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7076845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.389448
• LogD (pH = 7.4): 1.3895192
• Log P: 1.3895222
• Molar Refractivity: 125.2743 cm^3
• Polarizability: 42.9021 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.24
• LOG S: -5.08
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5