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

• ChemBase ID: 406384
• Molecular Formular: C20H22N6O2S
• Molecular Mass: 410.49268
• Monoisotopic Mass: 410.15249497
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3cc(c4nnc(s4)C)ccc3)CC2)n(ncc1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ccnn1C)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H22N6O2S/c1-13-23-24-19(29-13)15-4-3-5-16(12-15)22-18(27)14-7-10-26(11-8-14)20(28)17-6-9-21-25(17)2/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,22,27)
• InChIKey: HKDZQLXCKOUVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732824
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0493716
• LogD (pH = 7.4): 1.0493926
• Log P: 1.049393
• Molar Refractivity: 135.2434 cm^3
• Polarizability: 41.841957 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.22
• LOG S: -5.95
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4