N-{1-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase ID: 544778
• Molecular Formular: C22H28N4O3S
• Molecular Mass: 428.54772
• Monoisotopic Mass: 428.18821178
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)C4COCC4)ccn3)CC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C22H28N4O3S/c27-21(15-8-12-29-13-15)24-20-5-9-23-26(20)16-6-10-25(11-7-16)22(28)18-14-30-19-4-2-1-3-17(18)19/h5,9,14-16H,1-4,6-8,10-13H2,(H,24,27)
• InChIKey: GLGBKHBTNQSBEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC Traditional name: N-{2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• Synonyms: N-{1-[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3333883
• LogD (pH = 7.4): 2.333461
• Log P: 2.3334622
• Molar Refractivity: 127.9923 cm^3
• Polarizability: 43.61298 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -6.15
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4