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

• ChemBase ID: 402605
• Molecular Formular: C20H22N6O2S
• Molecular Mass: 410.49268
• Monoisotopic Mass: 410.15249497
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(C(=O)Cn3nccc3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)Cn1cccn1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H22N6O2S/c1-14-23-24-20(29-14)16-4-2-5-17(12-16)22-19(28)15-6-10-25(11-7-15)18(27)13-26-9-3-8-21-26/h2-5,8-9,12,15H,6-7,10-11,13H2,1H3,(H,22,28)
• InChIKey: VPQDCHDKOBXMRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732824
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9496735
• LogD (pH = 7.4): 0.9497906
• Log P: 0.9497923
• Molar Refractivity: 134.1943 cm^3
• Polarizability: 42.123177 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.5
• LOG S: -5.09
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5