3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(6-methylpyridazin-3-yl)benzamide

• ChemBase ID: 449589
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: C(=O)(Nc1nnc(cc1)C)c1cc(CN2C[C@H](CC2)O)ccc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cccc(c1)C(=O)Nc1ccc(nn1)C
• InChI: InChI=1S/C17H20N4O2/c1-12-5-6-16(20-19-12)18-17(23)14-4-2-3-13(9-14)10-21-8-7-15(22)11-21/h2-6,9,15,22H,7-8,10-11H2,1H3,(H,18,20,23)/t15-/m0/s1
• InChIKey: SAKRSRXJXPMUJF-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(6-methylpyridazin-3-yl)benzamide
• IUPAC Traditional name: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(6-methylpyridazin-3-yl)benzamide
• Synonyms: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(6-methylpyridazin-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.5340188
• LogD (pH = 7.4): 0.20787504
• Log P: 0.79301256
• Molar Refractivity: 91.6045 cm^3
• Polarizability: 33.54406 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.137783
• H Acceptors: 5
• H Donor: 2

供应商提供(Chembridge)

• Log P: -0.23
• LOG S: -2.59
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2