3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-6-(pyrrolidin-1-yl)pyridazine

• ChemBase ID: 464641
• Molecular Formular: C16H17N5
• Molecular Mass: 279.33968
• Monoisotopic Mass: 279.14839557
• SMILES: c12c(ccn1C)c(c1nnc(N3CCCC3)cc1)ccn2
• Canonical SMILES: Cn1ccc2c1nccc2c1ccc(nn1)N1CCCC1
• InChI: InChI=1S/C16H17N5/c1-20-11-7-13-12(6-8-17-16(13)20)14-4-5-15(19-18-14)21-9-2-3-10-21/h4-8,11H,2-3,9-10H2,1H3
• InChIKey: YOOMRPLISBFEJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-6-(pyrrolidin-1-yl)pyridazine
• IUPAC Traditional name: 3-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-6-(pyrrolidin-1-yl)pyridazine
• Synonyms: 1-methyl-4-[6-(1-pyrrolidinyl)-3-pyridazinyl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3825407
• LogD (pH = 7.4): 2.3893187
• Log P: 2.3894057
• Molar Refractivity: 84.5906 cm^3
• Polarizability: 32.71518 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.39
• LOG S: -3.28
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 2