N-{1-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 597129
• Molecular Formular: C27H32N4O3S
• Molecular Mass: 492.63298
• Monoisotopic Mass: 492.2195119
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3sc(cc3)C(=O)C)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N(C(C1CCN(CC1)C(=O)c1ccc(s1)C(=O)C)Cc1ccccc1)C
• InChI: InChI=1S/C27H32N4O3S/c1-18-16-23(30(4)28-18)26(33)29(3)22(17-20-8-6-5-7-9-20)21-12-14-31(15-13-21)27(34)25-11-10-24(35-25)19(2)32/h5-11,16,21-22H,12-15,17H2,1-4H3
• InChIKey: VDEFBHVQCHYNKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{1-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,2,5-trimethylpyrazole-3-carboxamide
• Synonyms: N-(1-{1-[(5-acetyl-2-thienyl)carbonyl]-4-piperidinyl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.686913
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9946945
• LogD (pH = 7.4): 2.9948134
• Log P: 2.9948149
• Molar Refractivity: 149.6276 cm^3
• Polarizability: 51.964947 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.13
• LOG S: -5.65
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 7