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

• ChemBase ID: 590510
• Molecular Formular: C19H22N6OS
• Molecular Mass: 382.48258
• Monoisotopic Mass: 382.15758035
• SMILES: c1(c(nns1)c1ccccc1)NC(=O)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)Nc1snnc1c1ccccc1
• InChI: InChI=1S/C19H22N6OS/c1-14-11-20-25(12-14)13-15-7-9-24(10-8-15)19(26)21-18-17(22-23-27-18)16-5-3-2-4-6-16/h2-6,11-12,15H,7-10,13H2,1H3,(H,21,26)
• InChIKey: LVBAVYNKDILGNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.454047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.324167
• LogD (pH = 7.4): 3.3207083
• Log P: 3.3243368
• Molar Refractivity: 117.8968 cm^3
• Polarizability: 40.801304 Å^3
• Polar Surface Area: 75.94 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: 2.41
• LOG S: -4.05
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4