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

• ChemBase ID: 454254
• Molecular Formular: C22H28N6OS
• Molecular Mass: 424.56232
• Monoisotopic Mass: 424.20453055
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C)C
• InChI: InChI=1S/C22H28N6OS/c1-4-28-14-19(15(2)26-28)13-27-10-8-17(9-11-27)21(29)23-20-7-5-6-18(12-20)22-25-24-16(3)30-22/h5-7,12,14,17H,4,8-11,13H2,1-3H3,(H,23,29)
• InChIKey: SNNAHEVJRWABEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732846
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.41409647
• LogD (pH = 7.4): 1.3596545
• Log P: 2.2609744
• Molar Refractivity: 144.3769 cm^3
• Polarizability: 45.92729 Å^3
• Polar Surface Area: 75.94 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: 2.05
• LOG S: -5.56
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5