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

• ChemBase ID: 701695
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c12n(nc(c1)CNC(=O)CCn1nccc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(CCn1cccn1)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H26N6O2/c26-18(6-11-24-9-2-7-21-24)20-13-16-12-17-14-23(8-3-10-25(17)22-16)19(27)15-4-1-5-15/h2,7,9,12,15H,1,3-6,8,10-11,13-14H2,(H,20,26)
• InChIKey: QFVYGSBVCWVIQP-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)-3-(1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(pyrazol-1-yl)propanamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-(1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.975001
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.03243121
• LogD (pH = 7.4): -0.032269813
• Log P: -0.032267652
• Molar Refractivity: 123.0461 cm^3
• Polarizability: 38.468742 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.63
• LOG S: -2.67
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6