methyl 5-[(4-methylphenyl)methanesulfonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 845040
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)OC)CCC1)Cc1ccc(cc1)C
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)S(=O)(=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H21N3O4S/c1-13-4-6-14(7-5-13)12-25(22,23)19-8-3-9-20-15(11-19)10-16(18-20)17(21)24-2/h4-7,10H,3,8-9,11-12H2,1-2H3
• InChIKey: YULORCNGKQERGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(4-methylphenyl)methanesulfonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(4-methylphenyl)methanesulfonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(4-methylbenzyl)sulfonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4522825
• LogD (pH = 7.4): 1.4522827
• Log P: 1.4522827
• Molar Refractivity: 105.5811 cm^3
• Polarizability: 36.764584 Å^3
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.02
• LOG S: -3.58
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 4