4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}butanamide

• ChemBase ID: 682383
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c1c(N2CC(CNC(=O)CCCn3nc(cc3C)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(NCC1CCN(C1)c1cnn(c(=O)c1)C)CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H28N6O2/c1-14-9-15(2)25(22-14)7-4-5-18(26)20-11-16-6-8-24(13-16)17-10-19(27)23(3)21-12-17/h9-10,12,16H,4-8,11,13H2,1-3H3,(H,20,26)
• InChIKey: XTYBKYIMLQFGNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}butanamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}butanamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.667725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.35408288
• LogD (pH = 7.4): -0.35105875
• Log P: -0.35102004
• Molar Refractivity: 117.0935 cm^3
• Polarizability: 39.054813 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.19
• LOG S: -3.06
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 7