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

• ChemBase ID: 366634
• Molecular Formular: C18H20N8O2
• Molecular Mass: 380.4038
• Monoisotopic Mass: 380.17092192
• SMILES: c1c(N2CC(CNC(=O)c3cc(n4cnnc4)ncc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H20N8O2/c1-24-17(27)7-15(9-23-24)25-5-3-13(10-25)8-20-18(28)14-2-4-19-16(6-14)26-11-21-22-12-26/h2,4,6-7,9,11-13H,3,5,8,10H2,1H3,(H,20,28)
• InChIKey: XTBLVJTWAQSPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.550173
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2767229
• LogD (pH = 7.4): -1.2763922
• Log P: -1.276388
• Molar Refractivity: 116.4873 cm^3
• Polarizability: 37.673737 Å^3
• Polar Surface Area: 108.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.82
• LOG S: -1.73
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 5