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

• ChemBase ID: 570758
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1c2c(non2)ccc1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1cccc2c1non2
• InChI: InChI=1S/C20H24N6O2/c27-20(14-4-1-5-14)21-11-16-10-17-13-25(8-3-9-26(17)22-16)12-15-6-2-7-18-19(15)24-28-23-18/h2,6-7,10,14H,1,3-5,8-9,11-13H2,(H,21,27)
• InChIKey: XWALQCOMAUHAFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.142076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.40136912
• LogD (pH = 7.4): 1.1839535
• Log P: 1.4758862
• Molar Refractivity: 116.3626 cm^3
• Polarizability: 40.822746 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.47
• LOG S: -2.38
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5