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

• ChemBase ID: 594211
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: c12n(nc(c1)CNC(=O)CCCn1cncc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1)CCCn1cncc1
• InChI: InChI=1S/C20H28N6O2/c27-19(6-2-8-24-11-7-21-15-24)22-13-17-12-18-14-25(9-3-10-26(18)23-17)20(28)16-4-1-5-16/h7,11-12,15-16H,1-6,8-10,13-14H2,(H,22,27)
• InChIKey: TXMYYNYKUOFSOU-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)-4-(1H-imidazol-1-yl)butanamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(imidazol-1-yl)butanamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-(1H-imidazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.16734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.59915346
• LogD (pH = 7.4): -0.1349591
• Log P: -0.066260464
• Molar Refractivity: 116.7492 cm^3
• Polarizability: 40.309418 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.79
• LOG S: -2.64
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 7