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

• ChemBase ID: 380938
• Molecular Formular: C14H15ClN4O2
• Molecular Mass: 306.7475
• Monoisotopic Mass: 306.08835342
• SMILES: c1(nn2c(c1)CN(c1nc(Cl)ccc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)c1cccc(n1)Cl
• InChI: InChI=1S/C14H15ClN4O2/c1-21-14(20)11-8-10-9-18(6-3-7-19(10)17-11)13-5-2-4-12(15)16-13/h2,4-5,8H,3,6-7,9H2,1H3
• InChIKey: RDVAGBCQABGLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.432393
• Molar Refractivity: 92.4525 cm^3
• Polarizability: 29.962643 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.432004
• LogD (pH = 7.4): 2.432388

供应商提供(Chembridge)

• Log P: 2.6
• LOG S: -3.66
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0