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

• ChemBase ID: 564452
• Molecular Formular: C15H21N5O3S2
• Molecular Mass: 383.48894
• Monoisotopic Mass: 383.10858156
• SMILES: c1(c(nc(s1)C)C)C(=O)NCc1nn2c(c1)CN(S(=O)(=O)C)CCC2
• Canonical SMILES: Cc1nc(c(s1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C)C
• InChI: InChI=1S/C15H21N5O3S2/c1-10-14(24-11(2)17-10)15(21)16-8-12-7-13-9-19(25(3,22)23)5-4-6-20(13)18-12/h7H,4-6,8-9H2,1-3H3,(H,16,21)
• InChIKey: PRORJGKQIGJMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.761137
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2013211
• LogD (pH = 7.4): -1.2012016
• Log P: -1.2011998
• Molar Refractivity: 106.2404 cm^3
• Polarizability: 36.659218 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.18
• LOG S: -3.15
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 3