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

• ChemBase ID: 716969
• Molecular Formular: C19H21N7O2
• Molecular Mass: 379.41574
• Monoisotopic Mass: 379.17567295
• SMILES: c1c(N2CC(CNC(=O)c3c(c4nc[nH]n4)cccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H21N7O2/c1-25-17(27)8-14(10-23-25)26-7-6-13(11-26)9-20-19(28)16-5-3-2-4-15(16)18-21-12-22-24-18/h2-5,8,10,12-13H,6-7,9,11H2,1H3,(H,20,28)(H,21,22,24)
• InChIKey: SRPGIJNPRWRFKH-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-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.829912
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6690932
• LogD (pH = 7.4): 0.65378547
• Log P: 0.6693335
• Molar Refractivity: 118.4387 cm^3
• Polarizability: 39.18192 Å^3
• Polar Surface Area: 106.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.73
• LOG S: -2.65
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 5