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

• ChemBase ID: 523775
• Molecular Formular: C20H28FN5O
• Molecular Mass: 373.4676232
• Monoisotopic Mass: 373.22778876
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(CC2)CC(CC)C
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H28FN5O/c1-3-15(2)14-25-11-9-19-24-23-18(26(19)13-12-25)8-10-22-20(27)16-4-6-17(21)7-5-16/h4-7,15H,3,8-14H2,1-2H3,(H,22,27)
• InChIKey: ABLGZZWRNWBPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-{2-[7-(2-methylbutyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• IUPAC Traditional name: 4-fluoro-N-{2-[7-(2-methylbutyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• Synonyms: 4-fluoro-N-{2-[7-(2-methylbutyl)-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: 14.761333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.96220374
• LogD (pH = 7.4): 0.7056445
• Log P: 2.1385937
• Molar Refractivity: 105.9015 cm^3
• Polarizability: 39.258575 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -4.53
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6