1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-2-(thiophen-2-yl)azetidine

• ChemBase ID: 785027
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1C(c2sccc2)CC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CCC1c1cccs1
• InChI: InChI=1S/C16H20N4OS/c1-18-6-3-7-20-12(11-18)10-13(17-20)16(21)19-8-5-14(19)15-4-2-9-22-15/h2,4,9-10,14H,3,5-8,11H2,1H3
• InChIKey: BXTOUAAUXGTPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-2-(thiophen-2-yl)azetidine
• IUPAC Traditional name: 1-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-2-(thiophen-2-yl)azetidine
• Synonyms: 5-methyl-2-{[2-(2-thienyl)azetidin-1-yl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.10843069
• LogD (pH = 7.4): 1.2689557
• Log P: 1.4203377
• Molar Refractivity: 98.8469 cm^3
• Polarizability: 32.960724 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.94
• LOG S: -2.31
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2