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

• ChemBase ID: 313542
• Molecular Formular: C21H30FN5O
• Molecular Mass: 387.4942032
• Monoisotopic Mass: 387.24343883
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CCc2n(CC1)c(nn2)CCNC(=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H30FN5O/c1-16(2)8-11-26-12-9-20-25-24-19(27(20)14-13-26)7-10-23-21(28)15-17-3-5-18(22)6-4-17/h3-6,16H,7-15H2,1-2H3,(H,23,28)
• InChIKey: LDRIJXRPSNABCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.828494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.97683114
• LogD (pH = 7.4): 0.7318844
• Log P: 2.0408053
• Molar Refractivity: 110.0299 cm^3
• Polarizability: 41.307148 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -4.5
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7