methyl 5-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 457090
• Molecular Formular: C13H17N7O3
• Molecular Mass: 319.31918
• Monoisotopic Mass: 319.13928744
• SMILES: c1(nn2c(c1)CN(C(=O)CCn1nnnc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)CCn1cnnn1
• InChI: InChI=1S/C13H17N7O3/c1-23-13(22)11-7-10-8-18(4-2-5-20(10)15-11)12(21)3-6-19-9-14-16-17-19/h7,9H,2-6,8H2,1H3
• InChIKey: XBFFBUSWHNIYIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[3-(1H-tetrazol-1-yl)propanoyl]-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): -1.1417867
• LogD (pH = 7.4): -1.1417863
• Log P: -1.1417863
• Molar Refractivity: 103.8774 cm^3
• Polarizability: 29.784004 Å^3
• Polar Surface Area: 108.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.71
• LOG S: -2.23
• Polar Surface Area: 108.03 Å^2
• Rotatable Bonds: 5