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

• ChemBase ID: 663335
• Molecular Formular: C20H21N5O3S
• Molecular Mass: 411.47744
• Monoisotopic Mass: 411.13651056
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ncsc2)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cscn1
• InChI: InChI=1S/C20H21N5O3S/c1-28-16-4-2-14(3-5-16)19(26)23-18-6-9-22-25(18)15-7-10-24(11-8-15)20(27)17-12-29-13-21-17/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H,23,26)
• InChIKey: JKHJUJPJXYYBTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8144455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5770576
• LogD (pH = 7.4): 1.5771273
• Log P: 1.5771284
• Molar Refractivity: 121.4406 cm^3
• Polarizability: 41.031338 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.47
• LOG S: -5.31
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4