3-fluoro-2-methoxy-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

• ChemBase ID: 561668
• Molecular Formular: C16H20FN5O2
• Molecular Mass: 333.3607032
• Monoisotopic Mass: 333.16010313
• SMILES: n12c(nnc1CCNC(=O)c1c(c(F)ccc1)OC)CCNCC2
• Canonical SMILES: COc1c(F)cccc1C(=O)NCCc1nnc2n1CCNCC2
• InChI: InChI=1S/C16H20FN5O2/c1-24-15-11(3-2-4-12(15)17)16(23)19-8-6-14-21-20-13-5-7-18-9-10-22(13)14/h2-4,18H,5-10H2,1H3,(H,19,23)
• InChIKey: LATKKCGPAZMERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-methoxy-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• IUPAC Traditional name: 3-fluoro-2-methoxy-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• Synonyms: 3-fluoro-2-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.567911
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1251545
• LogD (pH = 7.4): -1.6473476
• Log P: -0.09099739
• Molar Refractivity: 88.7248 cm^3
• Polarizability: 32.645164 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.16
• LOG S: -3.08
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 5