2-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 588989
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)C(=O)CSc1nc(n[nH]1)CC
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1Cc2ccccc2CC1C(=O)N
• InChI: InChI=1S/C16H19N5O2S/c1-2-13-18-16(20-19-13)24-9-14(22)21-8-11-6-4-3-5-10(11)7-12(21)15(17)23/h3-6,12H,2,7-9H2,1H3,(H2,17,23)(H,18,19,20)
• InChIKey: MUCTVXSMOYCATI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246326
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6671351
• LogD (pH = 7.4): 1.6117995
• Log P: 1.667902
• Molar Refractivity: 93.8251 cm^3
• Polarizability: 35.29093 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -2.94
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 5