N-{1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-chlorobenzamide

• ChemBase ID: 411162
• Molecular Formular: C24H23ClN4OS
• Molecular Mass: 450.98362
• Monoisotopic Mass: 450.12811006
• SMILES: c1(n(ncc1)C1CCN(Cc2sc3c(c2)cccc3)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C24H23ClN4OS/c25-21-7-3-2-6-20(21)24(30)27-23-9-12-26-29(23)18-10-13-28(14-11-18)16-19-15-17-5-1-4-8-22(17)31-19/h1-9,12,15,18H,10-11,13-14,16H2,(H,27,30)
• InChIKey: ISDWKIOZSOALBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-chlorobenzamide
• IUPAC Traditional name: N-{2-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-2-chlorobenzamide
• Synonyms: N-{1-[1-(1-benzothien-2-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-chlorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.209963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.77111
• LogD (pH = 7.4): 3.387266
• Log P: 4.9460697
• Molar Refractivity: 137.7409 cm^3
• Polarizability: 49.14978 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -6.74
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5