N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 477790
• Molecular Formular: C19H22N6OS
• Molecular Mass: 382.48258
• Monoisotopic Mass: 382.15758035
• SMILES: s1c(NC(=O)N2C(CCn3nccc3)CCCC2)nnc1c1ccccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Nc1nnc(s1)c1ccccc1
• InChI: InChI=1S/C19H22N6OS/c26-19(21-18-23-22-17(27-18)15-7-2-1-3-8-15)25-13-5-4-9-16(25)10-14-24-12-6-11-20-24/h1-3,6-8,11-12,16H,4-5,9-10,13-14H2,(H,21,23,26)
• InChIKey: UPLQBHRDDHWQAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.27017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0083597
• LogD (pH = 7.4): 3.0079453
• Log P: 3.008503
• Molar Refractivity: 128.9672 cm^3
• Polarizability: 40.282967 Å^3
• Polar Surface Area: 75.94 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: 3.06
• LOG S: -4.61
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5