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

• ChemBase ID: 495407
• Molecular Formular: C19H25F2N5O
• Molecular Mass: 377.4315064
• Monoisotopic Mass: 377.20271689
• SMILES: n12c(nnc1CCN(Cc1c(c(F)ccc1)F)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C19H25F2N5O/c1-3-13(2)19(27)22-11-17-24-23-16-7-8-25(9-10-26(16)17)12-14-5-4-6-15(20)18(14)21/h4-6,13H,3,7-12H2,1-2H3,(H,22,27)
• InChIKey: PHBMHFAUZMKNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.858234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33888364
• LogD (pH = 7.4): 1.3861575
• Log P: 1.9138005
• Molar Refractivity: 100.8178 cm^3
• Polarizability: 37.352325 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.98
• LOG S: -3.21
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5