3-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}-6-phenylpyridazine

• ChemBase ID: 331347
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: n1(c(ncc1)C)CC1CN(c2nnc(cc2)c2ccccc2)CCC1
• Canonical SMILES: Cc1nccn1CC1CCCN(C1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C20H23N5/c1-16-21-11-13-24(16)14-17-6-5-12-25(15-17)20-10-9-19(22-23-20)18-7-3-2-4-8-18/h2-4,7-11,13,17H,5-6,12,14-15H2,1H3
• InChIKey: MNAZFAQNJBGVGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}-6-phenylpyridazine
• IUPAC Traditional name: 3-{3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}-6-phenylpyridazine
• Synonyms: 3-{3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}-6-phenylpyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0333579
• LogD (pH = 7.4): 2.8074522
• Log P: 3.0516913
• Molar Refractivity: 101.8031 cm^3
• Polarizability: 39.07519 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.11
• LOG S: -3.43
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4