1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase ID: 834510
• Molecular Formular: C20H30N6O2
• Molecular Mass: 386.4912
• Monoisotopic Mass: 386.24302423
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1CC(c2nc(no2)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)C(=O)c1nn2c(c1)CN(CCC2)C)C
• InChI: InChI=1S/C20H30N6O2/c1-14(2)10-18-21-19(28-23-18)15-6-4-8-25(12-15)20(27)17-11-16-13-24(3)7-5-9-26(16)22-17/h11,14-15H,4-10,12-13H2,1-3H3
• InChIKey: GTTNUADSMQNPSE-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}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC Traditional name: 1-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• Synonyms: 2-{[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]carbonyl}-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.41039085
• LogD (pH = 7.4): 1.7891333
• Log P: 1.9405891
• Molar Refractivity: 119.8777 cm^3
• Polarizability: 40.40663 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.64
• LOG S: -2.57
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4