3-methyl-4-{1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]pyrrolidin-2-yl}-1,2,5-oxadiazole

• ChemBase ID: 555183
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N1C(c2nonc2C)CCC1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1c1nonc1C)C
• InChI: InChI=1S/C18H26N6O2/c1-12(2)22-7-5-9-24-14(11-22)10-15(19-24)18(25)23-8-4-6-16(23)17-13(3)20-26-21-17/h10,12,16H,4-9,11H2,1-3H3
• InChIKey: DZRAOAXQUXTPBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-{1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]pyrrolidin-2-yl}-1,2,5-oxadiazole
• IUPAC Traditional name: 3-(1-{5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• Synonyms: 5-isopropyl-2-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]carbonyl}-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): -1.2786059
• LogD (pH = 7.4): 0.37471297
• Log P: 0.7520785
• Molar Refractivity: 110.284 cm^3
• Polarizability: 36.743416 Å^3
• Polar Surface Area: 80.29 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: 0.94
• LOG S: -2.61
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 3