N-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylbenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 346503
• Molecular Formular: C20H26FN5O2
• Molecular Mass: 387.4511432
• Monoisotopic Mass: 387.20705332
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(c(cc1)F)C)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1cc2n(n1)CCCN(C2)C(=O)c1ccc(c(c1)C)F)C
• InChI: InChI=1S/C20H26FN5O2/c1-14-11-15(5-6-17(14)21)20(28)25-8-4-9-26-16(13-25)12-18(23-26)19(27)22-7-10-24(2)3/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,22,27)
• InChIKey: JOTGSUCIWGERSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylbenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylbenzoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylbenzoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.046474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5208092
• LogD (pH = 7.4): 0.22777471
• Log P: 1.3669419
• Molar Refractivity: 118.0995 cm^3
• Polarizability: 39.40632 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -3.32
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5