methyl 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 760852
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc3c(OCCO3)cc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2n(n1)CCCN(C2)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H19N3O5/c1-24-18(23)14-10-13-11-20(5-2-6-21(13)19-14)17(22)12-3-4-15-16(9-12)26-8-7-25-15/h3-4,9-10H,2,5-8,11H2,1H3
• InChIKey: SUIHPANUPUYMTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.93446684
• LogD (pH = 7.4): 0.93446714
• Log P: 0.93446714
• Molar Refractivity: 103.8304 cm^3
• Polarizability: 35.034897 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.63
• LOG S: -3.2
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 3