3-(4-methyl-1,3-thiazol-5-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide

• ChemBase ID: 823179
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: c1c(N2CC(CNC(=O)CCc3c(ncs3)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CCc1scnc1C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H23N5O2S/c1-12-15(25-11-19-12)3-4-16(23)18-8-13-5-6-22(10-13)14-7-17(24)21(2)20-9-14/h7,9,11,13H,3-6,8,10H2,1-2H3,(H,18,23)
• InChIKey: MCJNGCKHVIPSMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.40338
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.108884275
• LogD (pH = 7.4): -0.108553745
• Log P: -0.10854952
• Molar Refractivity: 98.5565 cm^3
• Polarizability: 36.44762 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.28
• LOG S: -2.9
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6