N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide

• ChemBase ID: 848052
• Molecular Formular: C15H22N8O2
• Molecular Mass: 346.38758
• Monoisotopic Mass: 346.18657198
• SMILES: c1c(N2CC(CNC(=O)CCCn3nnnc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(NCC1CCN(C1)c1cnn(c(=O)c1)C)CCCn1cnnn1
• InChI: InChI=1S/C15H22N8O2/c1-21-15(25)7-13(9-18-21)22-6-4-12(10-22)8-16-14(24)3-2-5-23-11-17-19-20-23/h7,9,11-12H,2-6,8,10H2,1H3,(H,16,24)
• InChIKey: KRBKYGAHTWAYCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-(1,2,3,4-tetrazol-1-yl)butanamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-4-(1H-tetrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.369537
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.7303473
• LogD (pH = 7.4): -1.7303457
• Log P: -1.7303457
• Molar Refractivity: 105.9255 cm^3
• Polarizability: 33.874603 Å^3
• Polar Surface Area: 108.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.86
• LOG S: -1.45
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 7