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

• ChemBase ID: 497276
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: c12n(nc(c1)CNC(=O)c1ccncc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccncc1)N(C)C
• InChI: InChI=1S/C17H22N6O2/c1-21(2)17(25)22-8-3-9-23-15(12-22)10-14(20-23)11-19-16(24)13-4-6-18-7-5-13/h4-7,10H,3,8-9,11-12H2,1-2H3,(H,19,24)
• InChIKey: MPBJKZXWRLZSBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyridine-4-carboxamide
• IUPAC Traditional name: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyridine-4-carboxamide
• Synonyms: 2-[(isonicotinoylamino)methyl]-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8488805
• LogD (pH = 7.4): -0.84581095
• Log P: -0.84577155
• Molar Refractivity: 104.9279 cm^3
• Polarizability: 35.050564 Å^3
• Polar Surface Area: 83.36 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: -0.42
• LOG S: -2.65
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 3