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

• ChemBase ID: 578008
• Molecular Formular: C15H22N6O3S
• Molecular Mass: 366.43858
• Monoisotopic Mass: 366.14740959
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2c(nn(c2)C)C)CCC1)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C)C
• InChI: InChI=1S/C15H22N6O3S/c1-11-14(10-19(2)17-11)15(22)16-8-12-7-13-9-20(25(3,23)24)5-4-6-21(13)18-12/h7,10H,4-6,8-9H2,1-3H3,(H,16,22)
• InChIKey: DIDBMSGHAVHARF-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)-1,3-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,3-dimethylpyrazole-4-carboxamide
• Synonyms: 1,3-dimethyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.305694
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6878109
• LogD (pH = 7.4): -1.6876394
• Log P: -1.6876367
• Molar Refractivity: 115.7106 cm^3
• Polarizability: 35.651646 Å^3
• Polar Surface Area: 102.12 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: -0.69
• LOG S: -2.59
• Polar Surface Area: 102.12 Å^2
• Rotatable Bonds: 3