N-(2-{7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-4-fluorobenzamide

• ChemBase ID: 466502
• Molecular Formular: C24H25ClFN5O
• Molecular Mass: 453.9396032
• Monoisotopic Mass: 453.17316635
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(C/C(=C/c1ccccc1)/Cl)CC2
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C24H25ClFN5O/c25-20(16-18-4-2-1-3-5-18)17-30-13-11-23-29-28-22(31(23)15-14-30)10-12-27-24(32)19-6-8-21(26)9-7-19/h1-9,16H,10-15,17H2,(H,27,32)/b20-16-
• InChIKey: GYPAECMZJVRARI-SILNSSARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-4-fluorobenzamide
• IUPAC Traditional name: N-(2-{7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-4-fluorobenzamide
• Synonyms: N-(2-{7-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.761333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0705686
• LogD (pH = 7.4): 2.9795182
• Log P: 3.0208738
• Molar Refractivity: 127.2037 cm^3
• Polarizability: 46.829803 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: 2.4
• LOG S: -5.93
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7