N-(propan-2-yl)-3-{5-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 577827
• Molecular Formular: C16H24N8O2
• Molecular Mass: 360.41416
• Monoisotopic Mass: 360.20222205
• SMILES: c12n(nc(c1)CCC(=O)NC(C)C)CCCN(C(=O)Cn1nnnc1)C2
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)Cn1cnnn1)C
• InChI: InChI=1S/C16H24N8O2/c1-12(2)18-15(25)5-4-13-8-14-9-22(6-3-7-24(14)19-13)16(26)10-23-11-17-20-21-23/h8,11-12H,3-7,9-10H2,1-2H3,(H,18,25)
• InChIKey: RYSTYLXRIONAET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-3-{5-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-isopropyl-3-{5-[2-(1,2,3,4-tetrazol-1-yl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-isopropyl-3-[5-(1H-tetrazol-1-ylacetyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.387043
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4218262
• LogD (pH = 7.4): -1.4217776
• Log P: -1.421777
• Molar Refractivity: 118.8958 cm^3
• Polarizability: 35.681263 Å^3
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.23
• LOG S: -2.09
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 6