5-methyl-N-[2-(quinolin-8-yloxy)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 399862
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCCOc1c2ncccc2ccc1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C20H23N5O2/c1-24-10-4-11-25-16(14-24)13-17(23-25)20(26)22-9-12-27-18-7-2-5-15-6-3-8-21-19(15)18/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,22,26)
• InChIKey: VDKIXZAOCMWHOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[2-(quinolin-8-yloxy)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-[2-(quinolin-8-yloxy)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-methyl-N-[2-(quinolin-8-yloxy)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.033697
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1179803
• LogD (pH = 7.4): 1.2610902
• Log P: 1.4128095
• Molar Refractivity: 114.3546 cm^3
• Polarizability: 40.47139 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -3.24
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5