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

• ChemBase ID: 448462
• Molecular Formular: C14H20N8O2
• Molecular Mass: 332.361
• Monoisotopic Mass: 332.17092192
• SMILES: c1c(N2CC(CNC(=O)CCn3nnnc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CCn1cnnn1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C14H20N8O2/c1-20-14(24)6-12(8-17-20)21-4-2-11(9-21)7-15-13(23)3-5-22-10-16-18-19-22/h6,8,10-11H,2-5,7,9H2,1H3,(H,15,23)
• InChIKey: IIXNIZFQUSWEIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.284187
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.0190084
• LogD (pH = 7.4): -2.019007
• Log P: -2.019007
• Molar Refractivity: 101.1705 cm^3
• Polarizability: 32.049667 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: -2.08
• LOG S: -1.16
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 6