methyl 5-[2-(quinazolin-4-yloxy)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 784714
• Molecular Formular: C19H19N5O4
• Molecular Mass: 381.38526
• Monoisotopic Mass: 381.14370411
• SMILES: c1(nn2c(c1)CN(C(=O)COc1c3c(ncn1)cccc3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)COc1ncnc2c1cccc2
• InChI: InChI=1S/C19H19N5O4/c1-27-19(26)16-9-13-10-23(7-4-8-24(13)22-16)17(25)11-28-18-14-5-2-3-6-15(14)20-12-21-18/h2-3,5-6,9,12H,4,7-8,10-11H2,1H3
• InChIKey: HRVVFVNROQCRDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[2-(quinazolin-4-yloxy)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-[2-(quinazolin-4-yloxy)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(quinazolin-4-yloxy)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.4698
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1299685
• LogD (pH = 7.4): 1.1303333
• Log P: 1.130338
• Molar Refractivity: 111.2206 cm^3
• Polarizability: 39.12391 Å^3
• Polar Surface Area: 99.44 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: 1.18
• LOG S: -2.98
• Polar Surface Area: 99.44 Å^2
• Rotatable Bonds: 5