N-(1-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)pyridine-3-carboxamide

• ChemBase ID: 473661
• Molecular Formular: C21H23N5O2S
• Molecular Mass: 409.50462
• Monoisotopic Mass: 409.157246
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(sc2)C(=O)C)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H23N5O2S/c1-15(27)19-11-16(14-29-19)13-25-9-5-18(6-10-25)26-20(4-8-23-26)24-21(28)17-3-2-7-22-12-17/h2-4,7-8,11-12,14,18H,5-6,9-10,13H2,1H3,(H,24,28)
• InChIKey: DIPQKJXMDUDKHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}pyrazol-3-yl)pyridine-3-carboxamide
• Synonyms: N-(1-{1-[(5-acetyl-3-thienyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.99704
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.06581781
• LogD (pH = 7.4): 1.39461
• Log P: 1.5864174
• Molar Refractivity: 124.9477 cm^3
• Polarizability: 42.631866 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.22
• LOG S: -4.35
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6