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

• ChemBase ID: 521611
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c12n(nc(c1)CNC(=O)c1cnc(cc1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(nc1)C)C1CCC1
• InChI: InChI=1S/C20H25N5O2/c1-14-6-7-16(11-21-14)19(26)22-12-17-10-18-13-24(8-3-9-25(18)23-17)20(27)15-4-2-5-15/h6-7,10-11,15H,2-5,8-9,12-13H2,1H3,(H,22,26)
• InChIKey: NMFIOURUUSDKSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methylpyridine-3-carboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.947687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36678743
• LogD (pH = 7.4): 0.39577347
• Log P: 0.3961569
• Molar Refractivity: 113.0495 cm^3
• Polarizability: 38.612312 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -2.66
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4