2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[3-(trimethyl-1H-pyrazol-1-yl)propyl]acetamide

• ChemBase ID: 459598
• Molecular Formular: C17H28N8O2
• Molecular Mass: 376.45662
• Monoisotopic Mass: 376.23352218
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCCCn1nc(c(c1C)C)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCCCn1nc(c(c1C)C)C
• InChI: InChI=1S/C17H28N8O2/c1-13-14(2)20-24(15(13)3)6-4-5-18-17(26)12-25-16(19-21-22-25)11-23-7-9-27-10-8-23/h4-12H2,1-3H3,(H,18,26)
• InChIKey: OESYFECPCGEPQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[3-(trimethyl-1H-pyrazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[3-(trimethylpyrazol-1-yl)propyl]acetamide
• Synonyms: 2-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]-N-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.068438
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.84028494
• LogD (pH = 7.4): -0.822841
• Log P: -0.8226152
• Molar Refractivity: 125.9225 cm^3
• Polarizability: 38.269257 Å^3
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.03
• LOG S: -3.23
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 8