N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-fluorobenzamide

• ChemBase ID: 328186
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: c12n(nc(c1)CNC(=O)c1cc(F)ccc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H27FN4O/c22-17-7-4-6-16(12-17)21(27)23-14-18-13-20-15-25(10-5-11-26(20)24-18)19-8-2-1-3-9-19/h4,6-7,12-13,19H,1-3,5,8-11,14-15H2,(H,23,27)
• InChIKey: WRCXPTKJMUJTKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.127553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3863423
• LogD (pH = 7.4): 2.1595776
• Log P: 2.9731724
• Molar Refractivity: 115.5741 cm^3
• Polarizability: 39.463562 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -4.65
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4