3,3-dimethyl-1-{[5-(2-methylpentyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea

• ChemBase ID: 586531
• Molecular Formular: C17H31N5O
• Molecular Mass: 321.46094
• Monoisotopic Mass: 321.25286064
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CC(CCC)C
• Canonical SMILES: CCCC(CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C)C
• InChI: InChI=1S/C17H31N5O/c1-5-7-14(2)12-21-8-6-9-22-16(13-21)10-15(19-22)11-18-17(23)20(3)4/h10,14H,5-9,11-13H2,1-4H3,(H,18,23)
• InChIKey: IGLAFTVGLXDLQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-{[5-(2-methylpentyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea
• IUPAC Traditional name: 3,3-dimethyl-1-{[5-(2-methylpentyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea
• Synonyms: N,N-dimethyl-N'-{[5-(2-methylpentyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3332071
• LogD (pH = 7.4): 0.43552122
• Log P: 1.4242725
• Molar Refractivity: 105.0893 cm^3
• Polarizability: 35.973293 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -2.94
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6