3-[4-(4-benzyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-6-methylpyridazine

• ChemBase ID: 738341
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: n1n(cc(n1)Cc1ccccc1)C1CCN(c2nnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)n1nnc(c1)Cc1ccccc1
• InChI: InChI=1S/C19H22N6/c1-15-7-8-19(22-20-15)24-11-9-18(10-12-24)25-14-17(21-23-25)13-16-5-3-2-4-6-16/h2-8,14,18H,9-13H2,1H3
• InChIKey: OSWIHDLUMLXCBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-benzyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-6-methylpyridazine
• IUPAC Traditional name: 3-[4-(4-benzyl-1,2,3-triazol-1-yl)piperidin-1-yl]-6-methylpyridazine
• Synonyms: 3-[4-(4-benzyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]-6-methylpyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3984997
• LogD (pH = 7.4): 2.43181
• Log P: 2.4322517
• Molar Refractivity: 111.1928 cm^3
• Polarizability: 36.72752 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.93
• LOG S: -3.29
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4