1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(thiophen-2-yl)ethane-1,2-dione

• ChemBase ID: 639808
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: c1(nn2c(c1)CN(C(=O)C(=O)c1sccc1)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cc2n(n1)CCCN(C2)C(=O)C(=O)c1cccs1)N1CCCC1
• InChI: InChI=1S/C18H20N4O3S/c23-16(15-5-3-10-26-15)18(25)21-8-4-9-22-13(12-21)11-14(19-22)17(24)20-6-1-2-7-20/h3,5,10-11H,1-2,4,6-9,12H2
• InChIKey: GTWKEDSQXWEPJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(thiophen-2-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(thiophen-2-yl)ethane-1,2-dione
• Synonyms: 2-oxo-2-[2-(pyrrolidin-1-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-1-(2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0941868
• LogD (pH = 7.4): 1.0941876
• Log P: 1.0941877
• Molar Refractivity: 109.0919 cm^3
• Polarizability: 36.554237 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.02
• LOG S: -3.25
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 3