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

• ChemBase ID: 835619
• Molecular Formular: C18H32N6O
• Molecular Mass: 348.48628
• Monoisotopic Mass: 348.26375967
• SMILES: c12n(nc(c1)CNC(=O)N1CCN(CC1)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C18H32N6O/c1-15(2)13-22-5-4-6-24-17(14-22)11-16(20-24)12-19-18(25)23-9-7-21(3)8-10-23/h11,15H,4-10,12-14H2,1-3H3,(H,19,25)
• InChIKey: VDIFYGBEBLDPFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179568
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.0122523
• LogD (pH = 7.4): -0.8808213
• Log P: 0.38225484
• Molar Refractivity: 111.9374 cm^3
• Polarizability: 38.615047 Å^3
• Polar Surface Area: 56.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.46
• LOG S: -2.13
• Polar Surface Area: 56.64 Å^2
• Rotatable Bonds: 4