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

• ChemBase ID: 550072
• Molecular Formular: C19H26FN5O
• Molecular Mass: 359.4410432
• Monoisotopic Mass: 359.2121387
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(F)cc1)C(NC(=O)C(C)C)C
• Canonical SMILES: O=C(C(C)C)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H26FN5O/c1-13(2)19(26)21-14(3)18-23-22-17-8-9-24(10-11-25(17)18)12-15-4-6-16(20)7-5-15/h4-7,13-14H,8-12H2,1-3H3,(H,21,26)
• InChIKey: LHDDQZSHGPYYFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5000482
• LogD (pH = 7.4): 1.2543759
• Log P: 1.8952941
• Molar Refractivity: 100.4943 cm^3
• Polarizability: 37.632133 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.69
• LOG S: -3.39
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4