1,3,7-trimethyl-2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole

• ChemBase ID: 534672
• Molecular Formular: C17H15N5O
• Molecular Mass: 305.3339
• Monoisotopic Mass: 305.12766013
• SMILES: c1(c2n(c3c(c2C)cccc3C)C)nc(no1)c1nnccc1
• Canonical SMILES: Cc1cccc2c1n(C)c(c2C)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C17H15N5O/c1-10-6-4-7-12-11(2)15(22(3)14(10)12)17-19-16(21-23-17)13-8-5-9-18-20-13/h4-9H,1-3H3
• InChIKey: IMTHSXGGGPEIQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,7-trimethyl-2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole
• IUPAC Traditional name: 1,3,7-trimethyl-2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]indole
• Synonyms: 1,3,7-trimethyl-2-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4480705
• LogD (pH = 7.4): 3.4480722
• Log P: 3.4480722
• Molar Refractivity: 110.4643 cm^3
• Polarizability: 34.741528 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.97
• LOG S: -3.96
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 2