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

• ChemBase ID: 726230
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: c12n(nc(c1)CNC(=O)Nc1ccc(SC)cc1)CCCN(C2)C(=O)C
• Canonical SMILES: CSc1ccc(cc1)NC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C18H23N5O2S/c1-13(24)22-8-3-9-23-16(12-22)10-15(21-23)11-19-18(25)20-14-4-6-17(26-2)7-5-14/h4-7,10H,3,8-9,11-12H2,1-2H3,(H2,19,20,25)
• InChIKey: URGKCVCOYHMRLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.59055
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9398076
• LogD (pH = 7.4): 0.9398353
• Log P: 0.93983597
• Molar Refractivity: 115.8349 cm^3
• Polarizability: 39.169125 Å^3
• Polar Surface Area: 79.26 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: 0.71
• LOG S: -2.53
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4