methyl 5-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 517868
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: c12n(nc(c1)C(=O)N1Cc3n(nc(c3)C(=O)OC)CCC1)c(cc(n2)C)C
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C18H20N6O3/c1-11-7-12(2)24-16(19-11)9-14(21-24)17(25)22-5-4-6-23-13(10-22)8-15(20-23)18(26)27-3/h7-9H,4-6,10H2,1-3H3
• InChIKey: NYSKWPBWFWSOGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8178388
• LogD (pH = 7.4): 0.8178432
• Log P: 0.81784326
• Molar Refractivity: 119.9578 cm^3
• Polarizability: 36.31886 Å^3
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.5
• LOG S: -3.16
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 3