N-(2-{7-[(2-fluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-3-carboxamide

• ChemBase ID: 446073
• Molecular Formular: C20H22FN5O2
• Molecular Mass: 383.4193832
• Monoisotopic Mass: 383.17575319
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(Cc1c(F)cccc1)CC2
• Canonical SMILES: O=C(c1ccoc1)NCCc1nnc2n1CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C20H22FN5O2/c21-17-4-2-1-3-15(17)13-25-9-6-19-24-23-18(26(19)11-10-25)5-8-22-20(27)16-7-12-28-14-16/h1-4,7,12,14H,5-6,8-11,13H2,(H,22,27)
• InChIKey: CQDGHYIZZJXTCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(2-fluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-3-carboxamide
• IUPAC Traditional name: N-(2-{7-[(2-fluorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-3-carboxamide
• Synonyms: N-{2-[7-(2-fluorobenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.037602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0610938
• LogD (pH = 7.4): 0.6901135
• Log P: 1.3144405
• Molar Refractivity: 104.6823 cm^3
• Polarizability: 38.396183 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.35
• LOG S: -3.7
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6