4-fluoro-N-(2-{7-[(2E)-3-(furan-2-yl)prop-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: 497643
• Molecular Formular: C22H24FN5O2
• Molecular Mass: 409.4566632
• Monoisotopic Mass: 409.19140325
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(CC2)C/C=C/c1occc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)C/C=C/c1ccco1
• InChI: InChI=1S/C22H24FN5O2/c23-18-7-5-17(6-8-18)22(29)24-11-9-20-25-26-21-10-13-27(14-15-28(20)21)12-1-3-19-4-2-16-30-19/h1-8,16H,9-15H2,(H,24,29)/b3-1+
• InChIKey: CZTDTWPVUWNPHQ-HNQUOIGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(2-{7-[(2E)-3-(furan-2-yl)prop-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)prop-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-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): 0.33291852
• LogD (pH = 7.4): 1.6982484
• Log P: 1.8443573
• Molar Refractivity: 114.8784 cm^3
• Polarizability: 41.88646 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: 1.02
• LOG S: -5.2
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7