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

• ChemBase ID: 620058
• Molecular Formular: C14H25N5O3S
• Molecular Mass: 343.445
• Monoisotopic Mass: 343.16781069
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)NC(C)(C)C)CCC1)C
• Canonical SMILES: O=C(NC(C)(C)C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H25N5O3S/c1-14(2,3)16-13(20)15-9-11-8-12-10-18(23(4,21)22)6-5-7-19(12)17-11/h8H,5-7,9-10H2,1-4H3,(H2,15,16,20)
• InChIKey: SYUNLPWCVNCTRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.304854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1569793
• LogD (pH = 7.4): -1.1569515
• Log P: -1.1569512
• Molar Refractivity: 98.9242 cm^3
• Polarizability: 34.40045 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.48
• LOG S: -2.6
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 3