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

• ChemBase ID: 459115
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: c12n(nc(c1)CNC(=O)CCc1ccc(cc1)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)CCc1ccc(cc1)C)C
• InChI: InChI=1S/C22H32N4O/c1-17(2)15-25-11-4-12-26-21(16-25)13-20(24-26)14-23-22(27)10-9-19-7-5-18(3)6-8-19/h5-8,13,17H,4,9-12,14-16H2,1-3H3,(H,23,27)
• InChIKey: KCMBZXIAMKDDCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.704392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3488376
• LogD (pH = 7.4): 2.1022365
• Log P: 3.2136586
• Molar Refractivity: 121.7813 cm^3
• Polarizability: 42.520065 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -4.15
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7