N-(2-{7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-(4-fluorophenyl)acetamide

• ChemBase ID: 585140
• Molecular Formular: C27H32FN5O3
• Molecular Mass: 493.5730832
• Monoisotopic Mass: 493.24891813
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCc2n(CC1)c(nn2)CCNC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C27H32FN5O3/c1-19(14-21-4-7-23-24(15-21)36-18-35-23)17-32-11-9-26-31-30-25(33(26)13-12-32)8-10-29-27(34)16-20-2-5-22(28)6-3-20/h2-7,15,19H,8-14,16-18H2,1H3,(H,29,34)
• InChIKey: JNENSANEYOMTKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-(4-fluorophenyl)acetamide
• IUPAC Traditional name: N-(2-{7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-(4-fluorophenyl)acetamide
• Synonyms: N-(2-{7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-(4-fluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.764425
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.12941408
• LogD (pH = 7.4): 1.5842468
• Log P: 2.8757966
• Molar Refractivity: 135.8148 cm^3
• Polarizability: 51.464092 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.69
• LOG S: -4.94
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 9