3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide

• ChemBase ID: 827622
• Molecular Formular: C15H22N8O2
• Molecular Mass: 346.38758
• Monoisotopic Mass: 346.18657198
• SMILES: c1c(N2CC(CNC(=O)CCn3nnnc3C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CCn1nnnc1C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H22N8O2/c1-11-18-19-20-23(11)6-4-14(24)16-8-12-3-5-22(10-12)13-7-15(25)21(2)17-9-13/h7,9,12H,3-6,8,10H2,1-2H3,(H,16,24)
• InChIKey: PUNDOFPBKJRJDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide
• IUPAC Traditional name: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-3-(5-methyl-1H-tetrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3447485
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.8959442
• LogD (pH = 7.4): -1.8959422
• Log P: -1.8959422
• Molar Refractivity: 105.6112 cm^3
• Polarizability: 33.799194 Å^3
• Polar Surface Area: 108.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.35
• LOG S: -1.03
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 6