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

• ChemBase ID: 479027
• Molecular Formular: C23H26FN5O2
• Molecular Mass: 423.4832432
• Monoisotopic Mass: 423.20705332
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(C/C(=C/c1occc1)/C)CC2
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C23H26FN5O2/c1-17(15-20-3-2-14-31-20)16-28-11-9-22-27-26-21(29(22)13-12-28)8-10-25-23(30)18-4-6-19(24)7-5-18/h2-7,14-15H,8-13,16H2,1H3,(H,25,30)/b17-15+
• InChIKey: SVIWNBCXNWNAGW-BMRADRMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(2-{7-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-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-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• Synonyms: 4-fluoro-N-(2-{7-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-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): 0.27852398
• LogD (pH = 7.4): 1.8289433
• Log P: 2.0877185
• Molar Refractivity: 119.1604 cm^3
• Polarizability: 43.720894 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.56
• LOG S: -5.36
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7