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

• ChemBase ID: 335576
• Molecular Formular: C19H32N4O
• Molecular Mass: 332.48358
• Monoisotopic Mass: 332.25761166
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CC(CCC)C
• Canonical SMILES: CCCC(CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1)C
• InChI: InChI=1S/C19H32N4O/c1-3-6-15(2)13-22-9-5-10-23-18(14-22)11-17(21-23)12-20-19(24)16-7-4-8-16/h11,15-16H,3-10,12-14H2,1-2H3,(H,20,24)
• InChIKey: BZMKYLJTSUZYRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.319142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22265822
• LogD (pH = 7.4): 1.5460693
• Log P: 2.5348308
• Molar Refractivity: 108.6194 cm^3
• Polarizability: 37.790993 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: 2.06
• LOG S: -3.38
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7