4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-1H-pyrrole-2-carboxamide

• ChemBase ID: 566188
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)c2[nH]cc(c2)C)CC1)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H23N5O2/c1-12-7-15(18-9-12)17(24)19-10-13-3-5-22(6-4-13)14-8-16(23)21(2)20-11-14/h7-9,11,13,18H,3-6,10H2,1-2H3,(H,19,24)
• InChIKey: GUPBOFFWMRBQMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-1H-pyrrole-2-carboxamide
• Synonyms: 4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.739019
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46043095
• LogD (pH = 7.4): 0.4604326
• Log P: 0.46043262
• Molar Refractivity: 94.5434 cm^3
• Polarizability: 34.296154 Å^3
• Polar Surface Area: 80.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.66
• LOG S: -2.17
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 4