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

• ChemBase ID: 672593
• Molecular Formular: C15H21N5O3S
• Molecular Mass: 351.42394
• Monoisotopic Mass: 351.13651056
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2n(ccc2)C)CCC1)C
• Canonical SMILES: O=C(c1cccn1C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H21N5O3S/c1-18-6-3-5-14(18)15(21)16-10-12-9-13-11-19(24(2,22)23)7-4-8-20(13)17-12/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H,16,21)
• InChIKey: VXTVXQZWKFPVQS-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-methyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methylpyrrole-2-carboxamide
• Synonyms: 1-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.556701
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0233338
• LogD (pH = 7.4): -1.023306
• Log P: -1.0233057
• Molar Refractivity: 101.7487 cm^3
• Polarizability: 34.750385 Å^3
• Polar Surface Area: 89.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.24
• LOG S: -3.28
• Polar Surface Area: 89.23 Å^2
• Rotatable Bonds: 3