N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}acetamide

• ChemBase ID: 445172
• Molecular Formular: C17H22N8O2S
• Molecular Mass: 402.47398
• Monoisotopic Mass: 402.15864298
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)c1cccs1)C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H22N8O2S/c1-23(10-13-9-14(19-18-13)15-3-2-8-28-15)17(26)12-25-16(20-21-22-25)11-24-4-6-27-7-5-24/h2-3,8-9H,4-7,10-12H2,1H3,(H,18,19)
• InChIKey: MAOGPHLXTOQNFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}acetamide
• IUPAC Traditional name: N-methyl-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}acetamide
• Synonyms: N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.684351
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.011073277
• LogD (pH = 7.4): 0.025855286
• Log P: 0.026049258
• Molar Refractivity: 118.0106 cm^3
• Polarizability: 40.73302 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.12
• LOG S: -3.55
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 7