N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methylacetamide

• ChemBase ID: 511248
• Molecular Formular: C14H20N6OS
• Molecular Mass: 320.4132
• Monoisotopic Mass: 320.14193029
• SMILES: c1(c2c(n[nH]1)CCC2)CN(C(=O)CSc1nc(n[nH]1)CC)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C14H20N6OS/c1-3-12-15-14(19-18-12)22-8-13(21)20(2)7-11-9-5-4-6-10(9)16-17-11/h3-8H2,1-2H3,(H,16,17)(H,15,18,19)
• InChIKey: MYRRUEBULSRZKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methylacetamide
• IUPAC Traditional name: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
• Synonyms: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246331
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7893283
• LogD (pH = 7.4): 1.7347622
• Log P: 1.7908741
• Molar Refractivity: 88.8857 cm^3
• Polarizability: 32.58683 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.02
• LOG S: -2.4
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 6