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

• ChemBase ID: 482692
• Molecular Formular: C14H25N5O3S
• Molecular Mass: 343.445
• Monoisotopic Mass: 343.16781069
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)NCCCC)CCC1)C
• Canonical SMILES: CCCCNC(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H25N5O3S/c1-3-4-6-15-14(20)16-10-12-9-13-11-18(23(2,21)22)7-5-8-19(13)17-12/h9H,3-8,10-11H2,1-2H3,(H2,15,16,20)
• InChIKey: FREXYORQAICICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• IUPAC Traditional name: 3-butyl-1-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• Synonyms: N-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: 14.412774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.88703996
• LogD (pH = 7.4): -0.8870122
• Log P: -0.8870118
• Molar Refractivity: 98.9922 cm^3
• Polarizability: 34.40045 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.11
• LOG S: -2.92
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5