4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}butanamide

• ChemBase ID: 424579
• Molecular Formular: C17H23N9O2
• Molecular Mass: 385.42362
• Monoisotopic Mass: 385.19747102
• SMILES: c1(n(nnn1)CCCC(=O)NCc1n2c(nn1)cccc2)CN1CCOCC1
• Canonical SMILES: O=C(NCc1nnc2n1cccc2)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H23N9O2/c27-17(18-12-15-20-19-14-4-1-2-6-25(14)15)5-3-7-26-16(21-22-23-26)13-24-8-10-28-11-9-24/h1-2,4,6H,3,5,7-13H2,(H,18,27)
• InChIKey: IOLUGYAGPGUADL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}butanamide
• IUPAC Traditional name: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}butanamide
• Synonyms: 4-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.013149
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.8557168
• LogD (pH = 7.4): -1.8079878
• Log P: -1.8073434
• Molar Refractivity: 116.7709 cm^3
• Polarizability: 38.268623 Å^3
• Polar Surface Area: 115.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.81
• LOG S: -2.63
• Polar Surface Area: 115.36 Å^2
• Rotatable Bonds: 8