9-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase ID: 379750
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)NCc1snnc1C(C)C
• InChI: InChI=1S/C18H18N4O2S/c1-10(2)15-14(25-21-20-15)8-19-18(24)13-9-22-7-6-11-4-3-5-12(16(11)22)17(13)23/h3-5,9-10H,6-8H2,1-2H3,(H,19,24)
• InChIKey: CLXCGJRRKWOBQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC Traditional name: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• Synonyms: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.116724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.650269
• LogD (pH = 7.4): 2.650269
• Log P: 2.6502697
• Molar Refractivity: 97.8439 cm^3
• Polarizability: 35.841908 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -3.06
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 4