2-ethyl-1-{2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propyl}-1H-imidazole

• ChemBase ID: 828040
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: c1(nn2c(c1)CN(C(Cn1c(ncc1)CC)C)CCC2)C(=O)N1CCCC1
• Canonical SMILES: CCc1nccn1CC(N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1)C
• InChI: InChI=1S/C20H30N6O/c1-3-19-21-7-12-25(19)14-16(2)24-10-6-11-26-17(15-24)13-18(22-26)20(27)23-8-4-5-9-23/h7,12-13,16H,3-6,8-11,14-15H2,1-2H3
• InChIKey: MGDLVSLNCBWADX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-{2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propyl}-1H-imidazole
• IUPAC Traditional name: 2-ethyl-1-{2-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propyl}imidazole
• Synonyms: 5-[2-(2-ethyl-1H-imidazol-1-yl)-1-methylethyl]-2-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9153496
• LogD (pH = 7.4): 1.0029902
• Log P: 1.3876812
• Molar Refractivity: 117.7457 cm^3
• Polarizability: 40.162098 Å^3
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.57
• LOG S: -2.39
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 5