N-cyclopropyl-5-[2-(4-fluorophenyl)-2-hydroxyacetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 377567
• Molecular Formular: C19H21FN4O3
• Molecular Mass: 372.3934432
• Monoisotopic Mass: 372.15976877
• SMILES: c1(nn2c(c1)CN(C(=O)C(c1ccc(cc1)F)O)CCC2)C(=O)NC1CC1
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1)O
• InChI: InChI=1S/C19H21FN4O3/c20-13-4-2-12(3-5-13)17(25)19(27)23-8-1-9-24-15(11-23)10-16(22-24)18(26)21-14-6-7-14/h2-5,10,14,17,25H,1,6-9,11H2,(H,21,26)
• InChIKey: BDJCCVSJROAJKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-[2-(4-fluorophenyl)-2-hydroxyacetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-[2-(4-fluorophenyl)-2-hydroxyacetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-cyclopropyl-5-[(4-fluorophenyl)(hydroxy)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.405062
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5654464
• LogD (pH = 7.4): 0.5654431
• Log P: 0.5654474
• Molar Refractivity: 107.64 cm^3
• Polarizability: 36.272522 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -3.15
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4