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

• ChemBase ID: 465852
• Molecular Formular: C22H36N4O
• Molecular Mass: 372.54744
• Monoisotopic Mass: 372.28891179
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CC(CCC=C(C)C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1)CCC=C(C)C
• InChI: InChI=1S/C22H36N4O/c1-17(2)7-4-8-18(3)15-25-11-6-12-26-21(16-25)13-20(24-26)14-23-22(27)19-9-5-10-19/h7,13,18-19H,4-6,8-12,14-16H2,1-3H3,(H,23,27)
• InChIKey: XHHGYLSRHZGJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.319142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60602504
• LogD (pH = 7.4): 2.3787801
• Log P: 3.3054078
• Molar Refractivity: 123.22 cm^3
• Polarizability: 43.07948 Å^3
• Polar Surface Area: 50.16 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -4.67
• Polar Surface Area: 50.16 Å^2