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

• ChemBase ID: 639291
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: c1(n(ncc1)C1CCN(Cc2sc3c(c2)cccc3)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C21H24N4OS/c26-21(15-5-6-15)23-20-7-10-22-25(20)17-8-11-24(12-9-17)14-18-13-16-3-1-2-4-19(16)27-18/h1-4,7,10,13,15,17H,5-6,8-9,11-12,14H2,(H,23,26)
• InChIKey: UQKCSZBPAYGXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.092149325
• LogD (pH = 7.4): 1.7078679
• Log P: 3.267647
• Molar Refractivity: 119.6648 cm^3
• Polarizability: 42.497395 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: 2.91
• LOG S: -5.85
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5