2-methoxy-4-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}benzamide

• ChemBase ID: 643695
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c12n(nc(c1)CNC(=O)c1c(cc(cc1)C)OC)CCCN(C2)CC(C)C
• Canonical SMILES: COc1cc(C)ccc1C(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)13-24-8-5-9-25-18(14-24)11-17(23-25)12-22-21(26)19-7-6-16(3)10-20(19)27-4/h6-7,10-11,15H,5,8-9,12-14H2,1-4H3,(H,22,26)
• InChIKey: GNPWUFCOLNPNQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}benzamide
• IUPAC Traditional name: 2-methoxy-4-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}benzamide
• Synonyms: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methoxy-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.194781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23356514
• LogD (pH = 7.4): 1.5198343
• Log P: 2.6312532
• Molar Refractivity: 119.5921 cm^3
• Polarizability: 41.130745 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -4.07
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6