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

• ChemBase ID: 489356
• Molecular Formular: C21H24FN5OS
• Molecular Mass: 413.5115632
• Monoisotopic Mass: 413.16855963
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(Cc1sc(cc1)C)CC2
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(s1)C
• InChI: InChI=1S/C21H24FN5OS/c1-15-2-7-18(29-15)14-26-11-9-20-25-24-19(27(20)13-12-26)8-10-23-21(28)16-3-5-17(22)6-4-16/h2-7H,8-14H2,1H3,(H,23,28)
• InChIKey: QLQDCYGKLADGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.761333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10671682
• LogD (pH = 7.4): 1.6514143
• Log P: 2.732937
• Molar Refractivity: 114.1151 cm^3
• Polarizability: 41.926304 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: 1.98
• LOG S: -5.44
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6