4-[(1-{[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]thiomorpholine

• ChemBase ID: 472683
• Molecular Formular: C18H27N7S
• Molecular Mass: 373.51888
• Monoisotopic Mass: 373.2048649
• SMILES: n1nc(cn1CC1CN(c2nnc(cc2)C)CCC1)CN1CCSCC1
• Canonical SMILES: Cc1ccc(nn1)N1CCCC(C1)Cn1nnc(c1)CN1CCSCC1
• InChI: InChI=1S/C18H27N7S/c1-15-4-5-18(21-19-15)24-6-2-3-16(11-24)12-25-14-17(20-22-25)13-23-7-9-26-10-8-23/h4-5,14,16H,2-3,6-13H2,1H3
• InChIKey: BTGYPJIXROPBEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-{[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]thiomorpholine
• IUPAC Traditional name: 4-[(1-{[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methyl]thiomorpholine
• Synonyms: 4-[(1-{[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.48119548
• LogD (pH = 7.4): 1.3211913
• Log P: 1.3527266
• Molar Refractivity: 119.9792 cm^3
• Polarizability: 40.284172 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.2
• LOG S: -1.94
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5