2-methyl-N-{1-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 580147
• Molecular Formular: C21H28N4OS
• Molecular Mass: 384.53822
• Monoisotopic Mass: 384.19838254
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCSCC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)Nc1ccnn1C1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H28N4OS/c1-16-4-2-3-5-19(16)21(26)23-20-6-11-22-25(20)18-7-12-24(13-8-18)17-9-14-27-15-10-17/h2-6,11,17-18H,7-10,12-15H2,1H3,(H,23,26)
• InChIKey: AWRFZLUKHVZICM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{1-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: 2-methyl-N-{2-[1-(thian-4-yl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: 2-methyl-N-{1-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2715435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43350792
• LogD (pH = 7.4): 0.77047825
• Log P: 2.9751694
• Molar Refractivity: 124.6936 cm^3
• Polarizability: 42.977306 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -5.46
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4