4-fluoro-3-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 743236
• Molecular Formular: C16H20FN5O3S
• Molecular Mass: 381.4251032
• Monoisotopic Mass: 381.12708875
• SMILES: n12c(nnc1CCN(C(=O)c1cc(S(=O)(=O)N)ccc1F)CC2)C(C)C
• Canonical SMILES: Fc1ccc(cc1C(=O)N1CCn2c(CC1)nnc2C(C)C)S(=O)(=O)N
• InChI: InChI=1S/C16H20FN5O3S/c1-10(2)15-20-19-14-5-6-21(7-8-22(14)15)16(23)12-9-11(26(18,24)25)3-4-13(12)17/h3-4,9-10H,5-8H2,1-2H3,(H2,18,24,25)
• InChIKey: QVXWVHCKTCJGLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-3-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}benzenesulfonamide
• Synonyms: 4-fluoro-3-[(3-isopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549572
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.39396042
• LogD (pH = 7.4): 0.39171803
• Log P: 0.39443955
• Molar Refractivity: 95.6839 cm^3
• Polarizability: 35.88242 Å^3
• Polar Surface Area: 111.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.07
• LOG S: -2.38
• Polar Surface Area: 111.18 Å^2
• Rotatable Bonds: 3