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

• ChemBase ID: 764498
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c12n(nc(c1)CNC(=O)c1n(ccc1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cccn1C)C1CCC1
• InChI: InChI=1S/C19H25N5O2/c1-22-8-3-7-17(22)18(25)20-12-15-11-16-13-23(9-4-10-24(16)21-15)19(26)14-5-2-6-14/h3,7-8,11,14H,2,4-6,9-10,12-13H2,1H3,(H,20,25)
• InChIKey: LVYRLNVXEJMHDG-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)-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methylpyrrole-2-carboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-methyl-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.556833
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70599174
• LogD (pH = 7.4): 0.7060201
• Log P: 0.7060205
• Molar Refractivity: 110.1479 cm^3
• Polarizability: 37.22217 Å^3
• Polar Surface Area: 72.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.07
• LOG S: -2.71
• Polar Surface Area: 72.16 Å^2
• Rotatable Bonds: 4