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

• ChemBase ID: 832637
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c12n(nc(c1)CNC(=O)c1nc(ccc1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cccc(n1)C)C1CCC1
• InChI: InChI=1S/C20H25N5O2/c1-14-5-2-8-18(22-14)19(26)21-12-16-11-17-13-24(9-4-10-25(17)23-16)20(27)15-6-3-7-15/h2,5,8,11,15H,3-4,6-7,9-10,12-13H2,1H3,(H,21,26)
• InChIKey: WNNGHIOBQXDPNG-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-2-carboxamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methylpyridine-2-carboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-methylpyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.482888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7818831
• LogD (pH = 7.4): 0.7820056
• Log P: 0.7820072
• Molar Refractivity: 112.6775 cm^3
• Polarizability: 38.617348 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: 0.69
• LOG S: -2.47
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4