3-(1H-imidazol-1-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}butanamide

• ChemBase ID: 407024
• Molecular Formular: C19H30N6O
• Molecular Mass: 358.4811
• Monoisotopic Mass: 358.24810961
• SMILES: c12n(nc(c1)CNC(=O)CC(n1cncc1)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)CC(n1cncc1)C)C
• InChI: InChI=1S/C19H30N6O/c1-15(2)12-23-6-4-7-25-18(13-23)10-17(22-25)11-21-19(26)9-16(3)24-8-5-20-14-24/h5,8,10,14-16H,4,6-7,9,11-13H2,1-3H3,(H,21,26)
• InChIKey: LJFOWSGSGXINLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}butanamide
• IUPAC Traditional name: 3-(imidazol-1-yl)-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}butanamide
• Synonyms: 3-(1H-imidazol-1-yl)-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.331707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5393987
• LogD (pH = 7.4): -0.3214415
• Log P: 0.8546973
• Molar Refractivity: 113.8858 cm^3
• Polarizability: 39.406265 Å^3
• Polar Surface Area: 67.98 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: 0.91
• LOG S: -2.59
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7