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

• ChemBase ID: 718619
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N4O3/c26-21(16-3-1-4-16)22-11-17-10-18-13-24(7-2-8-25(18)23-17)12-15-5-6-19-20(9-15)28-14-27-19/h5-6,9-10,16H,1-4,7-8,11-14H2,(H,22,26)
• InChIKey: GSEWOTPDOHQPBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.015879
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.11585741
• LogD (pH = 7.4): 1.4633623
• Log P: 1.749097
• Molar Refractivity: 116.0527 cm^3
• Polarizability: 40.651356 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.86
• LOG S: -2.72
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5