2-chloro-N-[1-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase ID: 651404
• Molecular Formular: C22H26ClN5OS
• Molecular Mass: 443.99274
• Monoisotopic Mass: 443.15465916
• SMILES: c1(n(ncc1)C1CCN(Cc2nc(cs2)C(C)C)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccnn1C1CCN(CC1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C22H26ClN5OS/c1-15(2)19-14-30-21(25-19)13-27-11-8-16(9-12-27)28-20(7-10-24-28)26-22(29)17-5-3-4-6-18(17)23/h3-7,10,14-16H,8-9,11-13H2,1-2H3,(H,26,29)
• InChIKey: BLJLQLSDZWAZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC Traditional name: 2-chloro-N-(2-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• Synonyms: 2-chloro-N-(1-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.209939
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3281062
• LogD (pH = 7.4): 3.8262112
• Log P: 4.044457
• Molar Refractivity: 132.945 cm^3
• Polarizability: 46.22557 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.7
• LOG S: -6.23
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5