N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase ID: 366707
• Molecular Formular: C16H18N8O2
• Molecular Mass: 354.36652
• Monoisotopic Mass: 354.15527186
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H18N8O2/c1-22-15(25)7-13(9-18-22)23-4-2-11(10-23)8-17-16(26)12-3-5-24-14(6-12)19-20-21-24/h3,5-7,9,11H,2,4,8,10H2,1H3,(H,17,26)
• InChIKey: KIKXPEGLAXTSLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}tetrazolo[1,5-a]pyridine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.459943
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.62619984
• LogD (pH = 7.4): -0.6261995
• Log P: -0.6261992
• Molar Refractivity: 108.2589 cm^3
• Polarizability: 34.274235 Å^3
• Polar Surface Area: 108.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.58
• LOG S: -1.75
• Polar Surface Area: 110.31 Å^2
• Rotatable Bonds: 4