N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 581470
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)NCC1(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)CNC(=O)c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H23FN4O2/c20-15-4-2-14(3-5-15)19(6-9-26-13-19)12-22-18(25)17-10-16-11-21-7-1-8-24(16)23-17/h2-5,10,21H,1,6-9,11-13H2,(H,22,25)
• InChIKey: CJBXWTYNAQKTIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-{[3-(4-fluorophenyl)tetrahydrofuran-3-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.05272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5978891
• LogD (pH = 7.4): 0.12831946
• Log P: 1.0156897
• Molar Refractivity: 107.8344 cm^3
• Polarizability: 36.520523 Å^3
• Polar Surface Area: 68.18 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: 0.96
• LOG S: -2.63
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 4