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

• ChemBase ID: 577135
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1c(N2CC(CNC(=O)CCc3c([nH]nc3C)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H26N6O2/c1-12-16(13(2)22-21-12)4-5-17(25)19-9-14-6-7-24(11-14)15-8-18(26)23(3)20-10-15/h8,10,14H,4-7,9,11H2,1-3H3,(H,19,25)(H,21,22)
• InChIKey: HIZYIWVHRBCAQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.053229
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3994645
• LogD (pH = 7.4): -0.39607975
• Log P: -0.39603642
• Molar Refractivity: 102.2471 cm^3
• Polarizability: 37.21897 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.44
• LOG S: -2.75
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6