N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-(thiophen-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 346804
• Molecular Formular: C18H20N6O2S
• Molecular Mass: 384.4554
• Monoisotopic Mass: 384.13684491
• SMILES: c1(c(c2sccc2)[nH]nc1)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1cn[nH]c1c1cccs1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H20N6O2S/c1-23-16(25)7-13(9-21-23)24-5-4-12(11-24)8-19-18(26)14-10-20-22-17(14)15-3-2-6-27-15/h2-3,6-7,9-10,12H,4-5,8,11H2,1H3,(H,19,26)(H,20,22)
• InChIKey: WPPXYWUFRGUXCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(thiophen-2-yl)-2H-pyrazole-4-carboxamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-(2-thienyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.721538
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.19012602
• LogD (pH = 7.4): 0.028345013
• Log P: 0.19267258
• Molar Refractivity: 105.7571 cm^3
• Polarizability: 39.40487 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -3.08
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5