N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-ethyl-5-oxo-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]propanamide

• ChemBase ID: 662774
• Molecular Formular: C16H25N7O2S
• Molecular Mass: 379.4804
• Monoisotopic Mass: 379.17904408
• SMILES: n1(c(=O)n(c(n1)C1CCNCC1)CC)C(C(=O)Nc1sc(nn1)CC)C
• Canonical SMILES: CCc1nnc(s1)NC(=O)C(n1nc(n(c1=O)CC)C1CCNCC1)C
• InChI: InChI=1S/C16H25N7O2S/c1-4-12-19-20-15(26-12)18-14(24)10(3)23-16(25)22(5-2)13(21-23)11-6-8-17-9-7-11/h10-11,17H,4-9H2,1-3H3,(H,18,20,24)
• InChIKey: MPDVQHPOOZWJQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-ethyl-5-oxo-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]propanamide
• IUPAC Traditional name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-ethyl-5-oxo-3-(piperidin-4-yl)-1,2,4-triazol-1-yl]propanamide
• Synonyms: 2-(4-ethyl-5-oxo-3-piperidin-4-yl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.469307
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1098642
• LogD (pH = 7.4): -1.449475
• Log P: 0.60124433
• Molar Refractivity: 100.8671 cm^3
• Polarizability: 37.40864 Å^3
• Polar Surface Area: 102.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.15
• LOG S: -2.95
• Polar Surface Area: 106.73 Å^2
• Rotatable Bonds: 6