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

• ChemBase ID: 698813
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2c(nccc2)OC)CCC1)C
• Canonical SMILES: COc1ncccc1C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O4S/c1-25-16-14(5-3-6-17-16)15(22)18-10-12-9-13-11-20(26(2,23)24)7-4-8-21(13)19-12/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H,18,22)
• InChIKey: LMHABOKFWBLSTE-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-methoxypyridine-3-carboxamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxypyridine-3-carboxamide
• Synonyms: 2-methoxy-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.914134
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0278467
• LogD (pH = 7.4): -1.0277555
• Log P: -1.0277531
• Molar Refractivity: 106.8355 cm^3
• Polarizability: 36.93502 Å^3
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.12
• LOG S: -3.38
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 4