N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 589079
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: n1(c(nnc1C)SCCNC(=O)c1ccc(c2n[nH]cc2)cc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2ccc(cc2)c2n[nH]cc2)nnc1C
• InChI: InChI=1S/C17H20N6OS/c1-3-23-12(2)20-22-17(23)25-11-10-18-16(24)14-6-4-13(5-7-14)15-8-9-19-21-15/h4-9H,3,10-11H2,1-2H3,(H,18,24)(H,19,21)
• InChIKey: ZUBRYWJITCPJFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.376419
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.86335
• LogD (pH = 7.4): 1.8639439
• Log P: 1.8639516
• Molar Refractivity: 102.2661 cm^3
• Polarizability: 38.563057 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -3.55
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7