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)furan-3-carboxamide

• ChemBase ID: 339596
• Molecular Formular: C22H24ClN5O2
• Molecular Mass: 425.91126
• Monoisotopic Mass: 425.16185271
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(C/C(=C/c1ccccc1)/Cl)CC2
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cocc1
• InChI: InChI=1S/C22H24ClN5O2/c23-19(14-17-4-2-1-3-5-17)15-27-10-7-21-26-25-20(28(21)12-11-27)6-9-24-22(29)18-8-13-30-16-18/h1-5,8,13-14,16H,6-7,9-12,15H2,(H,24,29)/b19-14-
• InChIKey: BMBNAOLVYYWOTQ-RGEXLXHISA-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)furan-3-carboxamide
• 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)furan-3-carboxamide
• 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)-3-furamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 119.5007 cm^3
• Polarizability: 44.048286 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.037601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0681123
• LogD (pH = 7.4): 1.9770616
• Log P: 2.0184174

供应商提供(Chembridge)

• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 1.37
• LOG S: -4.59