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

• ChemBase ID: 373895
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: c12n(nc(c1)CNC(=O)NCC)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCNC(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C17H29N5O/c1-2-18-17(23)19-12-14-11-16-13-21(9-6-10-22(16)20-14)15-7-4-3-5-8-15/h11,15H,2-10,12-13H2,1H3,(H2,18,19,23)
• InChIKey: GJBBPCXMCFQQNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.783699
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3635876
• LogD (pH = 7.4): 0.40964726
• Log P: 1.2232345
• Molar Refractivity: 103.0092 cm^3
• Polarizability: 35.24712 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.26
• LOG S: -2.61
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4