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

• ChemBase ID: 851879
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: n1(c(nnc1C)SCCNC(=O)c1cn(nc1)Cc1ccccc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2cnn(c2)Cc2ccccc2)nnc1C
• InChI: InChI=1S/C18H22N6OS/c1-3-24-14(2)21-22-18(24)26-10-9-19-17(25)16-11-20-23(13-16)12-15-7-5-4-6-8-15/h4-8,11,13H,3,9-10,12H2,1-2H3,(H,19,25)
• InChIKey: WOHNVTDBOAHVTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.402877
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6785609
• LogD (pH = 7.4): 1.6790187
• Log P: 1.679025
• Molar Refractivity: 117.3305 cm^3
• Polarizability: 38.991135 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -3.73
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8