5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 542369
• Molecular Formular: C14H22N8O
• Molecular Mass: 318.37748
• Monoisotopic Mass: 318.19165736
• SMILES: c1c(N2CC(CC2)CN)cnn(c1=O)CCCn1nnnc1C
• Canonical SMILES: NCC1CCN(C1)c1cnn(c(=O)c1)CCCn1nnnc1C
• InChI: InChI=1S/C14H22N8O/c1-11-17-18-19-21(11)4-2-5-22-14(23)7-13(9-16-22)20-6-3-12(8-15)10-20/h7,9,12H,2-6,8,10,15H2,1H3
• InChIKey: OIKFDZWLXWFRBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]pyridazin-3-one
• Synonyms: 5-[3-(aminomethyl)-1-pyrrolidinyl]-2-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.788149
• LogD (pH = 7.4): -4.3530407
• Log P: -1.7646958
• Molar Refractivity: 100.9235 cm^3
• Polarizability: 32.21436 Å^3
• Polar Surface Area: 105.53 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: -1.75
• LOG S: -1.34
• Polar Surface Area: 107.75 Å^2
• Rotatable Bonds: 6