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

• ChemBase ID: 734094
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c12n(nc(c1)CNC(=O)NC(CC)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCC(NC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1)C
• InChI: InChI=1S/C18H29N5O2/c1-3-13(2)20-18(25)19-11-15-10-16-12-22(8-5-9-23(16)21-15)17(24)14-6-4-7-14/h10,13-14H,3-9,11-12H2,1-2H3,(H2,19,20,25)
• InChIKey: AKPWXSSVACPQAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.668513
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.81429195
• LogD (pH = 7.4): 0.81432027
• Log P: 0.8143206
• Molar Refractivity: 107.2092 cm^3
• Polarizability: 36.873028 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.54
• LOG S: -2.19
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5