3-chloro-5-[1-cyclohexyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase ID: 644513
• Molecular Formular: C18H19ClN4OS
• Molecular Mass: 374.88766
• Monoisotopic Mass: 374.09680993
• SMILES: c1(n(nc(n1)Cc1sccc1)C1CCCCC1)c1cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=c1[nH]cc(cc1Cl)c1nc(nn1C1CCCCC1)Cc1cccs1
• InChI: InChI=1S/C18H19ClN4OS/c19-15-9-12(11-20-18(15)24)17-21-16(10-14-7-4-8-25-14)22-23(17)13-5-2-1-3-6-13/h4,7-9,11,13H,1-3,5-6,10H2,(H,20,24)
• InChIKey: HAQCKMQDSQLGOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-[1-cyclohexyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-chloro-5-[2-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• Synonyms: 3-chloro-5-[1-cyclohexyl-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.796856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.573684
• LogD (pH = 7.4): 4.5721173
• Log P: 4.573705
• Molar Refractivity: 112.0187 cm^3
• Polarizability: 37.663807 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -4.38
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 4