N-methyl-N-propyl-2-{4-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]morpholin-3-yl}acetamide

• ChemBase ID: 836659
• Molecular Formular: C15H22N8O3
• Molecular Mass: 362.38698
• Monoisotopic Mass: 362.1814866
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1C(CC(=O)N(CCC)C)COCC1
• Canonical SMILES: CCCN(C(=O)CC1COCCN1C(=O)c1c[nH]nc1n1cnnn1)C
• InChI: InChI=1S/C15H22N8O3/c1-3-4-21(2)13(24)7-11-9-26-6-5-22(11)15(25)12-8-16-18-14(12)23-10-17-19-20-23/h8,10-11H,3-7,9H2,1-2H3,(H,16,18)
• InChIKey: ZTXVXEVCRAPLTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-propyl-2-{4-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]morpholin-3-yl}acetamide
• IUPAC Traditional name: N-methyl-N-propyl-2-{4-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]morpholin-3-yl}acetamide
• Synonyms: N-methyl-N-propyl-2-(4-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-3-morpholinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.950683
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.7167103
• LogD (pH = 7.4): -0.7166948
• Log P: -0.71669334
• Molar Refractivity: 96.2825 cm^3
• Polarizability: 34.413574 Å^3
• Polar Surface Area: 122.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -2.42
• LOG S: -1.09
• Polar Surface Area: 122.13 Å^2
• Rotatable Bonds: 6