N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 699395
• Molecular Formular: C18H19FN6O2
• Molecular Mass: 370.3808632
• Monoisotopic Mass: 370.1553521
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C18H19FN6O2/c1-12(26)23-6-4-8-25-14(11-23)9-13(22-25)10-20-18(27)16-17(19)24-7-3-2-5-15(24)21-16/h2-3,5,7,9H,4,6,8,10-11H2,1H3,(H,20,27)
• InChIKey: DLXRWASSCJPVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.40949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5383881
• LogD (pH = 7.4): -0.53832465
• Log P: -0.53828573
• Molar Refractivity: 108.292 cm^3
• Polarizability: 35.67163 Å^3
• Polar Surface Area: 84.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.2
• LOG S: -3.04
• Polar Surface Area: 84.53 Å^2
• Rotatable Bonds: 3