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

• ChemBase ID: 362487
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: c1(nn2c(c1)CN(Cc1c(cc3c(c1)OCO3)OC)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1cc2OCOc2cc1OC
• InChI: InChI=1S/C18H21N3O5/c1-23-15-8-17-16(25-11-26-17)6-12(15)9-20-4-3-5-21-13(10-20)7-14(19-21)18(22)24-2/h6-8H,3-5,9-11H2,1-2H3
• InChIKey: CTOKNQRPNDHFGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-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): 0.7612699
• LogD (pH = 7.4): 1.5043935
• Log P: 1.5303012
• Molar Refractivity: 104.774 cm^3
• Polarizability: 36.12814 Å^3
• Polar Surface Area: 75.05 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: 1.98
• LOG S: -2.5
• Polar Surface Area: 75.05 Å^2
• Rotatable Bonds: 5