2-(2-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}ethyl)-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 505748
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNCC1(CCNC1)O
• Canonical SMILES: O=c1ccc(nn1CCNCC1(O)CNCC1)c1ccccc1
• InChI: InChI=1S/C17H22N4O2/c22-16-7-6-15(14-4-2-1-3-5-14)20-21(16)11-10-19-13-17(23)8-9-18-12-17/h1-7,18-19,23H,8-13H2
• InChIKey: MMCUKJXABFMVKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}ethyl)-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-(2-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}ethyl)-6-phenylpyridazin-3-one
• Synonyms: 2-(2-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}ethyl)-6-phenylpyridazin-3(2H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.15
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 3
• Log P: -0.77

JChem

• Molar Refractivity: 89.7974 cm^3
• Polarizability: 34.481537 Å^3
• Polar Surface Area: 76.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.025036
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.0226336
• LogD (pH = 7.4): -3.1746325
• Log P: 0.03662038