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

• ChemBase ID: 492217
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: n1(c(nnc1C)SCCNC(=O)C1NC(=O)c2c(C1)cccc2)CC
• Canonical SMILES: CCn1c(SCCNC(=O)C2NC(=O)c3c(C2)cccc3)nnc1C
• InChI: InChI=1S/C17H21N5O2S/c1-3-22-11(2)20-21-17(22)25-9-8-18-16(24)14-10-12-6-4-5-7-13(12)15(23)19-14/h4-7,14H,3,8-10H2,1-2H3,(H,18,24)(H,19,23)
• InChIKey: GRMIVXFQVSFMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.536029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.67280096
• LogD (pH = 7.4): 0.67324764
• Log P: 0.6732534
• Molar Refractivity: 99.6729 cm^3
• Polarizability: 36.848137 Å^3
• Polar Surface Area: 88.91 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 0.54
• LOG S: -2.28
• Polar Surface Area: 88.91 Å^2