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

• ChemBase ID: 775105
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)Nc2ccccc2)CCC1)C
• Canonical SMILES: O=C(Nc1ccccc1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O3S/c1-25(23,24)20-8-5-9-21-15(12-20)10-14(19-21)11-17-16(22)18-13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11-12H2,1H3,(H2,17,18,22)
• InChIKey: ISQHBPQXMSFUBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.545492
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19337049
• LogD (pH = 7.4): -0.19334303
• Log P: -0.19334239
• Molar Refractivity: 106.677 cm^3
• Polarizability: 36.588516 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: 0.42
• LOG S: -2.21
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 3