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

• ChemBase ID: 688386
• Molecular Formular: C14H23N5O4S
• Molecular Mass: 357.42852
• Monoisotopic Mass: 357.14707524
• SMILES: c1c(N2CC(CNC(=O)CCNS(=O)(=O)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(NCC1CCN(C1)c1cnn(c(=O)c1)C)CCNS(=O)(=O)C
• InChI: InChI=1S/C14H23N5O4S/c1-18-14(21)7-12(9-16-18)19-6-4-11(10-19)8-15-13(20)3-5-17-24(2,22)23/h7,9,11,17H,3-6,8,10H2,1-2H3,(H,15,20)
• InChIKey: XQLGWBCLGCTNEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonamido-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide
• IUPAC Traditional name: 3-methanesulfonamido-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide
• Synonyms: N~1~-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-N~3~-(methylsulfonyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.219838
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6832943
• LogD (pH = 7.4): -2.6833503
• Log P: -2.6832922
• Molar Refractivity: 90.5995 cm^3
• Polarizability: 34.555458 Å^3
• Polar Surface Area: 111.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.44
• LOG S: -1.03
• Polar Surface Area: 113.4 Å^2
• Rotatable Bonds: 6