N-ethyl-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]butanamide

• ChemBase ID: 509922
• Molecular Formular: C17H28N8O2
• Molecular Mass: 376.45662
• Monoisotopic Mass: 376.23352218
• SMILES: c1(n(nnn1)CCCC(=O)N(CCn1nccc1)CC)CN1CCOCC1
• Canonical SMILES: CCN(C(=O)CCCn1nnnc1CN1CCOCC1)CCn1cccn1
• InChI: InChI=1S/C17H28N8O2/c1-2-23(9-10-24-7-4-6-18-24)17(26)5-3-8-25-16(19-20-21-25)15-22-11-13-27-14-12-22/h4,6-7H,2-3,5,8-15H2,1H3
• InChIKey: TVJSGJCLKGGSOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]butanamide
• IUPAC Traditional name: N-ethyl-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(pyrazol-1-yl)ethyl]butanamide
• Synonyms: N-ethyl-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.669161
• LogD (pH = 7.4): -0.62141365
• Log P: -0.62076986
• Molar Refractivity: 125.3744 cm^3
• Polarizability: 38.496895 Å^3
• Polar Surface Area: 94.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 0
• Log P: 0.18
• LOG S: 0.09
• Polar Surface Area: 94.2 Å^2
• Rotatable Bonds: 9