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

• ChemBase ID: 467398
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: c1(nn2c(c1)CN(C(=O)C1(OCCCC1)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)C1(C)CCCCO1
• InChI: InChI=1S/C16H23N3O4/c1-16(6-3-4-9-23-16)15(21)18-7-5-8-19-12(11-18)10-13(17-19)14(20)22-2/h10H,3-9,11H2,1-2H3
• InChIKey: BDOQNVPPFHWRHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2-methyloxane-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-(2-methyloxane-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.88812673
• LogD (pH = 7.4): 0.88812697
• Log P: 0.88812697
• Molar Refractivity: 95.2565 cm^3
• Polarizability: 32.34175 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.89
• LOG S: -2.31
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3