methyl 5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 380296
• Molecular Formular: C16H21N7O3
• Molecular Mass: 359.38304
• Monoisotopic Mass: 359.17058757
• SMILES: c12C(C(=O)N3Cc4n(nc(c4)C(=O)OC)CCC3)CCCCn1nnn2
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C16H21N7O3/c1-26-16(25)13-9-11-10-21(6-4-8-22(11)18-13)15(24)12-5-2-3-7-23-14(12)17-19-20-23/h9,12H,2-8,10H2,1H3
• InChIKey: RGHADVKWSZUKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.11710127
• LogD (pH = 7.4): 0.117101505
• Log P: 0.117101505
• Molar Refractivity: 115.9231 cm^3
• Polarizability: 34.466034 Å^3
• Polar Surface Area: 108.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.45
• LOG S: -3.06
• Polar Surface Area: 108.03 Å^2
• Rotatable Bonds: 3