N-[4-(1H-pyrazol-1-yl)phenyl]-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 684519
• Molecular Formular: C26H28N4O2S
• Molecular Mass: 460.59112
• Monoisotopic Mass: 460.19329716
• SMILES: c1(C(=O)N2CCC3(C(C3)C(=O)Nc3ccc(n4nccc4)cc3)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1scc2c1CCCC2)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C26H28N4O2S/c31-24(28-19-6-8-20(9-7-19)30-13-3-12-27-30)22-16-26(22)10-14-29(15-11-26)25(32)23-21-5-2-1-4-18(21)17-33-23/h3,6-9,12-13,17,22H,1-2,4-5,10-11,14-16H2,(H,28,31)
• InChIKey: DQCUCSQCLOBXEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-pyrazol-1-yl)phenyl]-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-[4-(pyrazol-1-yl)phenyl]-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-[4-(1H-pyrazol-1-yl)phenyl]-6-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.352888
• LogD (pH = 7.4): 4.3529444
• Log P: 4.3529453
• Molar Refractivity: 131.5443 cm^3
• Polarizability: 49.44197 Å^3
• Polar Surface Area: 67.23 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: 3.73
• LOG S: -7.75
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4